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Poly[[{μ2-5-[(di­methyl­amino)(thioxo)meth­oxy]benzene-1,3-di­carboxyl­ato-κ4O1,O1′:O3,O3′}(μ2-4,4′-di­pyridyl­amine-κ2N4:N4′)cobalt(II)] di­methyl­formamide hemisolvate monohydrate] 聚[[{μ2-5-[(二甲基氨基)(硫酮)甲氧基]苯-1,3-二羧酸根-κ4 O 1,O 1′:O 3,O 3′}(μ2-4,4′-dipyr
IUCrData Pub Date : 2024-06-01 DOI: 10.1107/S2414314624004899
Hui-Yu Qin , Bing-Guang Zhang , Qiao-Zhen Sun , M. Weil (Editor)
{"title":"Poly[[{μ2-5-[(di­methyl­amino)(thioxo)meth­oxy]benzene-1,3-di­carboxyl­ato-κ4O1,O1′:O3,O3′}(μ2-4,4′-di­pyridyl­amine-κ2N4:N4′)cobalt(II)] di­methyl­formamide hemisolvate monohydrate]","authors":"Hui-Yu Qin ,&nbsp;Bing-Guang Zhang ,&nbsp;Qiao-Zhen Sun ,&nbsp;M. Weil (Editor)","doi":"10.1107/S2414314624004899","DOIUrl":"10.1107/S2414314624004899","url":null,"abstract":"<div><p>The crystal structure of the title compound shows a layered arrangement parallel to the <em>bc</em> plane where [CoO<sub>4</sub>N<sub>2</sub>] octa­hedra are linked by dmtb<sup>2–</sup> and dpa ligands.</p></div><div><p>In the crystal structure of the title compound, {[Co(C<sub>11</sub>H<sub>9</sub>NSO<sub>5</sub>)(C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>)]0.5C<sub>3</sub>H<sub>7</sub>NO·H<sub>2</sub>O}<sub>n</sub> or {[Co(dmtb)(dpa)]·0.5DMF·H<sub>2</sub>O}<sub>n</sub> (dmtb<sup>2–</sup> = 5-[(di­meth­yl­amino)­thioxometh­oxy]-1,3-benzene­dicarboxyl­ate and dpa = 4,4′-di­pyridyl­amine), an assembly of periodic [Co(C<sub>11</sub>H<sub>9</sub>NSO<sub>5</sub>)(C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>)]<sub>n</sub> layers extending parallel to the <em>bc</em> plane is present. Each layer is constituted by distorted [CoO<sub>4</sub>N<sub>2</sub>] octa­hedra, which are connected through the <em>μ</em><sub>2</sub>-coordination modes of both dmtb<sup>2–</sup> and dpa ligands. Occupationally disordered water and di­meth­yl­formamide (DMF) solvent mol­ecules are located in the voids of the network to which they are connected through hydrogen-bonding inter­actions.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (224KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141267447","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
2-(Pyridin-4-yl)-2,3-di­hydro-1H-naphtho­[1,8-de][1,3,2]di­aza­borinine 2-(Pyridin-4-yl)-2,3-di-hydro-1H-naphtho-[1,8-de][1,3,2]di-aza-borinine.
IUCrData Pub Date : 2024-06-01 DOI: 10.1107/S2414314624006151
Ryo Yamamoto , Shu Hashimoto , Tsunehisa Okuno , I. Brito (Editor)
{"title":"2-(Pyridin-4-yl)-2,3-di­hydro-1H-naphtho­[1,8-de][1,3,2]di­aza­borinine","authors":"Ryo Yamamoto ,&nbsp;Shu Hashimoto ,&nbsp;Tsunehisa Okuno ,&nbsp;I. Brito (Editor)","doi":"10.1107/S2414314624006151","DOIUrl":"10.1107/S2414314624006151","url":null,"abstract":"<div><p>In the title compound, the pyridyl ring and the Bdan (dan = 1,8-di­aminona­phto) group subtend a dihedral angle of 24.57 (5)°. In the crystal, the mol­ecules make <figure><img></figure>(28) hydrogen-bonding networks around the fourfold inversion axis, giving a cyclic tetra­mer. The mol­ecules form columnar stacks along the <em>c</em> axis.</p></div><div><p>The title compound, C<sub>15</sub>H<sub>12</sub>BN<sub>3</sub>, is a type of di­aza­borinane featuring substitution at 1, 2, and 3 positions in the nitro­gen–boron six-membered heterocycle. It is comprised of two almost planar units, the pyridyl ring and the Bdan (dan = 1,8-di­aminona­phtho) group, which subtend a dihedral angle of 24.57 (5)°. In the crystal, the mol­ecules are linked into <em>R</em><sub>4</sub><sup>4</sup>(28) hydrogen-bonding networks around the fourfold inversion axis, giving cyclic tetra­mers. The mol­ecules form columnar stacks along the <em>c</em> axis.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (211KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11223678/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141556416","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
trans-Di­aqua­tetra­kis­(tetra­hydro­furan-κO)iron(II) μ-carbonyl-tetra­deca­carbonyl­tetra­chlorido-μ-di­methyl­silanediolato-tetra­galliumtetra­iron(7 Ga–Fe)(Fe–Fe) tetra­hydro­furan tetrasolvate 反式-二-水-四-基-(四氢-呋喃-κO)铁(II) μ-羰基-四-十-羰基-四-氯-μ-二-甲基-硅烷二醇-四-镓-四-铁(7 Ga-Fe)(Fe-Fe)四氢-呋喃四醇酯
IUCrData Pub Date : 2024-06-01 DOI: 10.1107/S2414314624006205
Mary Elizabeth Demmin , Cary Bauer , Michael Ruf , George N. Harakas , M. Bolte (Editor)
{"title":"trans-Di­aqua­tetra­kis­(tetra­hydro­furan-κO)iron(II) μ-carbonyl-tetra­deca­carbonyl­tetra­chlorido-μ-di­methyl­silanediolato-tetra­galliumtetra­iron(7 Ga–Fe)(Fe–Fe) tetra­hydro­furan tetrasolvate","authors":"Mary Elizabeth Demmin ,&nbsp;Cary Bauer ,&nbsp;Michael Ruf ,&nbsp;George N. Harakas ,&nbsp;M. Bolte (Editor)","doi":"10.1107/S2414314624006205","DOIUrl":"10.1107/S2414314624006205","url":null,"abstract":"<div><p>The title compound consists of an octa­hedral iron(II) cation coordinated to two water mol­ecules (<em>trans</em>) with four tetra­hydro­furan (THF) ligands. Two additional THF mol­ecules are hydrogen bonded to each of the water mol­ecules. The dianion of the title compound is an organometallic butterfly complex with a di­methyl­siloxane core and two iron-gallium fragments.</p></div><div><p>The title compound, [Fe(C<sub>4</sub>H<sub>8</sub>O)<sub>4</sub>(H<sub>2</sub>O)<sub>2</sub>][Fe<sub>4</sub>Ga<sub>4</sub>(C<sub>2</sub>H<sub>6</sub>O<sub>2</sub>Si)Cl<sub>4</sub>(CO)<sub>15</sub>]·4C<sub>4</sub>H<sub>8</sub>O, consists of an iron(II) cation octa­hedrally coordinated by two water mol­ecules (<em>trans</em>) with four tetra­hydro­furans (THF) at equatorial sites. Two additional THF mol­ecules are hydrogen bonded to each of the water mol­ecules. The dianion of the title compound is an organometallic butterfly complex with a dimethyl siloxane core and two iron-gallium fragments. The lengths of the iron to gallium metal–metal bonds range from 2.3875 (6) to 2.4912 (6) Å.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (310KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11223679/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141556365","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Chlorido­[5,10,15,20-tetra­kis­(quinoline-7-carboxamido)­porphinato]iron(III) 氯[5,10,15,20-四(喹啉-7-甲酰胺基)卟吩]铁(III)
IUCrData Pub Date : 2024-06-01 DOI: 10.1107/S2414314624004966
Jun Yang , Cuijuan Zhang , Jiaxiang Chu , W. T. A. Harrison (Editor)
{"title":"Chlorido­[5,10,15,20-tetra­kis­(quinoline-7-carboxamido)­porphinato]iron(III)","authors":"Jun Yang ,&nbsp;Cuijuan Zhang ,&nbsp;Jiaxiang Chu ,&nbsp;W. T. A. Harrison (Editor)","doi":"10.1107/S2414314624004966","DOIUrl":"10.1107/S2414314624004966","url":null,"abstract":"<div><p>The porphyrin macrocycle shows a characteristic ruffled-shape distortion. The central Fe<sup>III</sup> cation (site symmetry 2) is coordinated in a fivefold manner, with four pyrrole N atoms of the porphyrin core in the basal sites and one Cl atom (site symmetry 2) in the apical position.</p></div><div><p>The title compound, [Fe(C<sub>84</sub>H<sub>52</sub>N<sub>12</sub>O<sub>4</sub>)Cl], crystallizes in space group <em>C</em>2<em>/c</em>. The central Fe<sup>III</sup> cation (site symmetry 2) is coordinated in a fivefold manner, with four pyrrole N atoms of the porphyrin core in the basal sites and one Cl atom (site symmetry 2) in the apical position, which completes a slightly distorted square-pyramidal environment. The porphyrin macrocycle shows a characteristic ruffled-shape distortion and the iron atom is displaced out of the porphyrin plane by 0.42 Å with the average Fe—N distance being 2.054 (4) Å; the Fe—Cl bond length is 2.2042 (7) Å. Inter­molecular C—H⋯N and C—H⋯O hydrogen bonds occur in the crystal structure.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (399KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141267558","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
(4-Butyl-1-ethyl-1,2,4-triazol-5-yl­idene)[(1,2,5,6-η)-cyclo­octa-1,5-diene](tri­phenyl­phosphane)iridium(I) tetra­fluorido­borate (4-丁基-1-乙基-1,2,4-三唑-5-亚基)[(1,2,5,6-η)-环辛烷-1,5-二烯](三苯基膦)四氟硼酸铱(I)
IUCrData Pub Date : 2024-06-01 DOI: 10.1107/S2414314624005017
Timothy G. Lerch , Michael Gau , Daniel R. Albert , Edward Rajaseelan , W. T. A. Harrison (Editor)
{"title":"(4-Butyl-1-ethyl-1,2,4-triazol-5-yl­idene)[(1,2,5,6-η)-cyclo­octa-1,5-diene](tri­phenyl­phosphane)iridium(I) tetra­fluorido­borate","authors":"Timothy G. Lerch ,&nbsp;Michael Gau ,&nbsp;Daniel R. Albert ,&nbsp;Edward Rajaseelan ,&nbsp;W. T. A. Harrison (Editor)","doi":"10.1107/S2414314624005017","DOIUrl":"10.1107/S2414314624005017","url":null,"abstract":"<div><p>The title triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetra­fluorido­borate counter-anion, crystallizes with two cations and two anions in the asymmetric unit. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions.</p></div><div><p>The title compound, [Ir(C<sub>8</sub>H<sub>12</sub>)(C<sub>8</sub>H<sub>15</sub>N<sub>3</sub>)(C<sub>18</sub>H<sub>15</sub>P)]BF<sub>4</sub>, a new triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetra­fluorido­borate counter-anion, crystallizes with two cations and two anions in the asymmetric unit of space group <em>Pc</em>. The Ir centers of the cations have distorted square-planar conformations, formed by a bidentate (η<sup>2</sup> + η<sup>2</sup>) cyclo­octa-1,5-diene (COD) ligand, an N-heterocyclic carbene and a tri­phenyl­phosphane ligand with the NHC carbon atom and P atom being <em>cis</em>. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions. The carbon atoms of one of the COD ligands are disordered over adjacent sites in a 0.62:0.38 ratio.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (277KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141372189","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Triaceto­nitrile­(1,4,7-trimethyl-1,4,7-tri­aza­cyclonona­ne)cobalt(II) bis­(tetra­phenyl­borate) 三乙酰-腈-(1,4,7-三甲基-1,4,7-三氮杂环壬烯)双钴(II)-(四苯基硼酸盐)
IUCrData Pub Date : 2024-06-01 DOI: 10.1107/S241431462400539X
Jeongcheol Shin , Jin Kim , Jonghoon Choi , I. Brito (Editor)
{"title":"Triaceto­nitrile­(1,4,7-trimethyl-1,4,7-tri­aza­cyclonona­ne)cobalt(II) bis­(tetra­phenyl­borate)","authors":"Jeongcheol Shin ,&nbsp;Jin Kim ,&nbsp;Jonghoon Choi ,&nbsp;I. Brito (Editor)","doi":"10.1107/S241431462400539X","DOIUrl":"10.1107/S241431462400539X","url":null,"abstract":"<div><p>The title complex exhibits a distorted octa­hedral geometry about the cobalt centre. The divalent cobalt ion is surrounded by three aceto­nitrile solvento ligands and one tridentate tacn ligand.</p></div><div><p>The title cobalt(II) complex, [Co(C<sub>2</sub>H<sub>3</sub>N)<sub>3</sub>(C<sub>9</sub>H<sub>21</sub>N<sub>3</sub>)](C<sub>24</sub>H<sub>20</sub>B)<sub>2</sub> or [(tacn)Co(NCMe)<sub>3</sub>][BPh<sub>4</sub>]<sub>2</sub>, has been characterized by single-crystal X-ray diffraction. It incorporates the well-known macrocyclic tacn (1,4,7-trimethyl-1,4,7-tri­aza­cyclo­nona­ne) ligand, which is coordinated facially to the metal center. The complex crystallizes in space group <em>P</em>2<sub>1</sub>/<em>c</em> with <em>Z</em> = 4. The divalent cobalt ion exhibits a six-coordinate octa­hedral geometry by one tacn and three aceto­nitrile ligands. Two non-coordinating tetra­phenyl­borate (BPh<sub>4</sub><sup>−</sup>) anions are also present.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (372KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11223681/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141556420","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
trans-Di­chlorido­bis­(secnidazole-κN 3)copper(II) 反式二氯双(仲尼哒唑-κN 3)铜(II)
IUCrData Pub Date : 2024-05-01 DOI: 10.1107/S2414314624003766
Ismael Angel-Nieto , Rosa Elena Arroyo-Carmona , Aarón Pérez-Benítez , Gerardo Aguirre-Hernández , Sylvain Bernès , I. Brito (Editor)
{"title":"trans-Di­chlorido­bis­(secnidazole-κN 3)copper(II)","authors":"Ismael Angel-Nieto ,&nbsp;Rosa Elena Arroyo-Carmona ,&nbsp;Aarón Pérez-Benítez ,&nbsp;Gerardo Aguirre-Hernández ,&nbsp;Sylvain Bernès ,&nbsp;I. Brito (Editor)","doi":"10.1107/S2414314624003766","DOIUrl":"10.1107/S2414314624003766","url":null,"abstract":"<div><p>The crystal structure of the title complex is stabilized by inter­molecular O—H⋯Cl hydrogen bonds, forming <figure><img></figure> (18) ring motifs.</p></div><div><p>The use of acetic acid (HOAc) in a reaction between CuCl<sub>2</sub>·2H<sub>2</sub>O and secnid­azole, an active pharmaceutical ingredient useful in the treatment against a variety of anaerobic Gram-positive and Gram-negative bacteria, affords the title complex, [CuCl<sub>2</sub>(C<sub>7</sub>H<sub>11</sub>N<sub>3</sub>O<sub>3</sub>)<sub>2</sub>]. This compound was previously synthesized using ethanol as solvent, although its crystal structure was not reported [Betanzos-Lara <em>et al.</em> (2013<span>#</span>). <em>Inorg. Chim. Acta</em>, <strong>397</strong>, 94–100]. In the mol­ecular complex, the Cu<sup>2+</sup> cation is situated at an inversion centre and displays a square-planar coordination environment. There is a hydrogen-bonded framework based on inter­molecular O—H⋯Cl inter­actions, characterized by H⋯Cl separations of 2.28 (4) Å and O—H⋯Cl angles of 175 (3)°. The resulting supra­molecular network is based on <em>R 2\u00002\u0000</em>(18) ring motifs, forming chains in the [010] direction. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (294KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span> </p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141015877","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
(5-Fluoro-2,6-dioxo-1,2,3,6-tetra­hydro­pyrimidin-1-ido-κN 1)(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ4 N)zinc(II) perchlorate (5-氟-2,6-二氧代-1,2,3,6-四氢嘧啶-1-ido-κN 1)(1,4,8,11-四氮杂环十四烷-κ4 N)高氯酸锌(II)
IUCrData Pub Date : 2024-05-01 DOI: 10.1107/S2414314624004310
Yoshimi Ichimaru , Koichi Kato , Wanchun Jin , Masaaki Kurihara , Hiromasa Kurosaki , M. Bolte (Editor)
{"title":"(5-Fluoro-2,6-dioxo-1,2,3,6-tetra­hydro­pyrimidin-1-ido-κN 1)(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ4 N)zinc(II) perchlorate","authors":"Yoshimi Ichimaru ,&nbsp;Koichi Kato ,&nbsp;Wanchun Jin ,&nbsp;Masaaki Kurihara ,&nbsp;Hiromasa Kurosaki ,&nbsp;M. Bolte (Editor)","doi":"10.1107/S2414314624004310","DOIUrl":"10.1107/S2414314624004310","url":null,"abstract":"<div><p>In the structure of the title complex, the zinc(II) ion forms coordination bonds with the four nitro­gen atoms of cyclam as well as with the nitro­gen atom of a deprotonated 5-fluoro­uracil ion. Cyclam adopts a <em>trans</em>-I type conformation within this structure. The coordination structure of the zinc(II) ion is a square pyramid with a distorted base plane formed by the four nitro­gen atoms of the cyclam.</p></div><div><p>In the structure of the title complex, [Zn(C<sub>4</sub>H<sub>2</sub>FN<sub>2</sub>O<sub>2</sub>)(C<sub>10</sub>H<sub>24</sub>N<sub>4</sub>)]ClO<sub>4</sub>, the zinc(II) ion forms coordination bonds with the four nitro­gen atoms of cyclam (1,4,8,11-tetra­aza­cyclo­tetra­decane or [14]aneN4) as well as with the nitro­gen atom of a deprotonated 5-fluoro­uracil ion (FU<sup>−</sup>). Cyclam adopts a <em>trans</em>-I type conformation within this structure. The coordination structure of the zinc(II) ion is a square pyramid with a distorted base plane formed by the four nitro­gen atoms of the cyclam. FU<sup>−</sup> engages in inter­molecular hydrogen bonding with neighboring FU<sup>−</sup> mol­ecules and with the cyclam mol­ecule. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (318KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span> </p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141117756","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
2-(10-Bromo­anthracen-9-yl)-N-phenyl­aniline 2-(10-溴-蒽-9-基)-N-苯基-苯胺。
IUCrData Pub Date : 2024-05-01 DOI: 10.1107/S2414314624004759
Dhandayutham Saravanan , C. Ponraj , Themmila Khamrang , Madhukar Hemamalini , G. Jerald Maria Antony , W. T. A. Harrison (Editor)
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引用次数: 0
(S)-2-Carb­oxy­ethyl l-cysteinyl sulfone (S)-2-Carb-oxy-ethyl l-cysteinyl sulfone。
IUCrData Pub Date : 2024-05-01 DOI: 10.1107/S2414314624004802
James K. Waters , Steven P. Kelley , Valeri V. Mossine , Thomas P. Mawhinney , S. Parkin (Editor)
{"title":"(S)-2-Carb­oxy­ethyl l-cysteinyl sulfone","authors":"James K. Waters ,&nbsp;Steven P. Kelley ,&nbsp;Valeri V. Mossine ,&nbsp;Thomas P. Mawhinney ,&nbsp;S. Parkin (Editor)","doi":"10.1107/S2414314624004802","DOIUrl":"10.1107/S2414314624004802","url":null,"abstract":"<div><p>The mol­ecule is a zwitterion, with a protonated α-amino group and a deprotonated α-carboxyl group. Within the crystal, the mol­ecules are linked by a system of hydrogen bonds formed by both the protonated and deprotonated carb­oxy­lic groups, and the protonated ammonium group.</p></div><div><p>The title compound {systematic name: (2<em>S</em>)-2-aza­niumyl-3-[(2-carb­oxy­ethane)­sulfon­yl]propano­ate}, C<sub>6</sub>H<sub>11</sub>NO<sub>6</sub>S, forms enanti­opure crystals in the monoclinic space group <em>P</em>2<sub>1</sub> and exists as a zwitterion, with a protonated α-amino group and a deprotonated α-carboxyl group. Both the carboxyl groups and the amino group are involved in an extensive multicentered inter­molecular hydrogen-bonding scheme. In the crystal, the diperiodic network of hydrogen bonds propagates parallel to (101) and involves inter­connected heterodromic <em>R</em> <sub>4</sub> <sup>3</sup>(10) rings. Electrostatic forces are major contributors to the structure energy, which was estimated by DFT calculations as <em>E</em> <sub>total</sub> = −333.5 kJ mol<sup>−1</sup>. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (174KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span> </p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11151290/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141285712","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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