IUCrData最新文献_第5页

(S,S)-Diiodido{3,3′-methylenebis[1-(1-hydroxy-4-methylpentan-2-yl)imidazol-2-ylene]}palladium(II) ethanol monosolvate （S，S）-二碘-{3,3'-甲基烯醚[1-（1-羟基-4-甲基戊烷-2-基）咪唑-2-炔]}钯（II）乙醇单溶剂化物。

IUCrData Pub Date : 2025-06-01 DOI: 10.1107/S2414314625004237

Ping Liao , Yanping Wang , Li Zhong , Jinwei Yuan , Liangru Yang

{"title":"(S,S)-Diiodido{3,3′-methylenebis[1-(1-hydroxy-4-methylpentan-2-yl)imidazol-2-ylene]}palladium(II) ethanol monosolvate","authors":"Ping Liao , Yanping Wang , Li Zhong , Jinwei Yuan , Liangru Yang","doi":"10.1107/S2414314625004237","DOIUrl":"10.1107/S2414314625004237","url":null,"abstract":"<div><div>The title methylene-bridged bis-<em>N</em>-heterocyclic carbene (NHC) palladium complex exhibits a distorted square-planar geometry around the palladium center, with the six-membered chelate ring adopting a boat conformation.</div></div><div><div>The structure of the title solvated bis-<em>N</em>-heterocyclic carbene palladium(II) complex, [PdI<sub>2</sub>(C<sub>19</sub>H<sub>32</sub>N<sub>4</sub>O<sub>2</sub>)<sub>2</sub>·C<sub>2</sub>H<sub>6</sub>O, exhibits a slightly distorted square-planar coordination at the palladium(II) atom, with the six-membered chelate ring adopting a boat conformation. One disordered ethanol solvent molecule was co-crystallized. There are intermolecular O—H⋯O hydrogen bonds in the structure. The chiral centers of the precursor imidazolium salt was preserved during the metalation process.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (268KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593347","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

4,4′-{[(2,2′-Bipyridine)-5,5′-dicarbonyl]bis(azanediyl)}bis(1-methylpyridin-1-ium) bis[hexafluoridophosphate(V)] acetonitrile disolvate 4,4'-{[（2,2'-双吡啶）-5,5'-二碳基]双-（氮杂二基）}双-（1-甲基吡啶-1-ium）双-[六氟磷酸(V)]乙腈溶剂。

IUCrData Pub Date : 2025-06-01 DOI: 10.1107/S2414314625005176

Fumika Sueyoshi , Ken Sakai

{"title":"4,4′-{[(2,2′-Bipyridine)-5,5′-dicarbonyl]bis(azanediyl)}bis(1-methylpyridin-1-ium) bis[hexafluoridophosphate(V)] acetonitrile disolvate","authors":"Fumika Sueyoshi , Ken Sakai","doi":"10.1107/S2414314625005176","DOIUrl":"10.1107/S2414314625005176","url":null,"abstract":"<div><div>In the redox-active title compound, a 2,2-bipyridine derivative tethered to two <em>N</em>-methylpyridinium moieties as electron reservoirs. The asymmetric unit comprises one half of the divalent bpy cation together with a [PF<sub>6</sub>]<sup>−</sup> anion and a CH<sub>3</sub>CN molecule. The crystal structure features hydrogen-bonding and π–π interactions.</div></div><div><div>The new redox-active title compound, C<sub>24</sub>H<sub>22</sub>N<sub>6</sub>O<sub>2</sub><sup>2+</sup>·2PF<sub>6</sub><sup>−</sup>·2C<sub>2</sub>H<sub>3</sub>N, a 2,2-bipyridine derivative tethered to two <em>N</em>-methylpyridinium moieties as electron reservoirs, was synthesized and structurally characterized by <sup>1</sup>H NMR spectroscopy and single-crystal X-ray diffractometry. The asymmetric unit comprises one half of the divalent bpy cation together with a [PF<sub>6</sub>]<sup>−</sup> anion and a CH<sub>3</sub>CN molecule. The cation is completed by inversion symmetry. The crystal structure features hydrogen-bonding and π–π interactions.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (203KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593356","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

2-Methylimidazolium tetrakis(2-thenoyltrifluoroacetonato-κ2O,O′)neodymium(III) 2-甲基咪唑四基斯-（2-烯酰三氟丙酮酸-κ 2O，O'）

IUCrData Pub Date : 2025-06-01 DOI: 10.1107/S2414314625005693

José Manuel Bravo-Arredondo , Sylvain Bernès , Karen Mejía , Bertin Anzaldo , Erick Ramírez , David Moro

{"title":"2-Methylimidazolium tetrakis(2-thenoyltrifluoroacetonato-κ2O,O′)neodymium(III)","authors":"José Manuel Bravo-Arredondo , Sylvain Bernès , Karen Mejía , Bertin Anzaldo , Erick Ramírez , David Moro","doi":"10.1107/S2414314625005693","DOIUrl":"10.1107/S2414314625005693","url":null,"abstract":"<div><div>The title neodymium salt includes anions and cations linked by N—H⋯O hydrogen bonds to form zigzag chains extending along [001] in the crystal.</div></div><div><div>The title complex, (C<sub>4</sub>H<sub>7</sub>N<sub>2</sub>)[Nd(C<sub>8</sub>H<sub>4</sub>F<sub>3</sub>O<sub>2</sub>S)<sub>4</sub>], is a salt formed <em>via</em> the acid–base reaction between 2-thenoyltrifluoroacetone (HTTA) and 2-methylimidazole (MeIm) in presence of neodymium(III) trifluoromethanesulfonate. The resulting compound features [Nd(TTA)<sub>4</sub>]<sup>−</sup> anions with the central rare-earth metal cation placed on a twofold rotation axis, and [MeImH]<sup>+</sup> cations, disordered over an inversion centre. Cations and anions are linked through N—H⋯O hydrogen bonds to form zigzag chains running along [001].<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (360KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593354","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

N-(4-Methoxy-2-methyl-5-nitrophenyl)acetamide N - (4-Meth-oxy-2-methyl-5-nitro-phen-yl)乙酰胺。

IUCrData Pub Date : 2025-06-01 DOI: 10.1107/S2414314625004705

Rao M. Uppu , Frank R. Fronczek

{"title":"N-(4-Methoxy-2-methyl-5-nitrophenyl)acetamide","authors":"Rao M. Uppu , Frank R. Fronczek","doi":"10.1107/S2414314625004705","DOIUrl":"10.1107/S2414314625004705","url":null,"abstract":"<div><div>In the title compound, C<sub>10</sub>H<sub>12</sub>N<sub>2</sub>O<sub>4</sub>, the four substituents lie out of the phenyl plane by varying degrees. In the extended structure, the acetamide NH group donates a hydrogen bond to an acetamide carbonyl O atom, thereby forming chains propagating in the [010] direction.</div></div><div><div>In the title compound, C<sub>10</sub>H<sub>12</sub>N<sub>2</sub>O<sub>4</sub>, the four substituents lie out of the phenyl plane by varying degrees. The methyl C atom lies 0.019 (3) Å out of plane, while the methoxy O and C atoms lie 0.067 (2) and 0.042 (3) Å out of plane, respectively, with the C—C—O—C torsion angle being 3.3 (2)°. The plane of the nitro group is twisted out of the phenyl plane, forming a dihedral angle of 12.03 (9)° with it. The acetamide substituent is twisted considerably more out of the phenyl plane, forming a dihedral angle of 47.24 (6)° with it. In the extended structure, the acetamide NH group donates a hydrogen bond to an acetamide carbonyl O atom, thereby forming chains propagating in the [010] direction.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (273KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593350","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Diaquabis(dl-α-lipoato-κ2O,O′)manganese(II) Di-aqua-bis - dl -α-lipoato -κ2或奥),锰(II)。

IUCrData Pub Date : 2025-06-01 DOI: 10.1107/S2414314625005656

Farkhod Raxmatovich Jumabaev , Avez Tuymuradovich Sharipov , Vazirakhon Khasanxoja kizi Mannopova , Odil Irgashevich Choriyev , Jamshid Mengnorovich Ashurov

{"title":"Diaquabis(dl-α-lipoato-κ2O,O′)manganese(II)","authors":"Farkhod Raxmatovich Jumabaev , Avez Tuymuradovich Sharipov , Vazirakhon Khasanxoja kizi Mannopova , Odil Irgashevich Choriyev , Jamshid Mengnorovich Ashurov","doi":"10.1107/S2414314625005656","DOIUrl":"10.1107/S2414314625005656","url":null,"abstract":"<div><div>The crystal structure of the title diaquabis(lipoato-κ<sup>2</sup><em>O</em>,<em>O</em>′)manganese(II) complex reveals a distorted octahedral geometry around the Mn<sup>II</sup> centre. The supramolecular framework is consolidated by O—H⋯O and C—H⋯S hydrogen bonds.</div></div><div><div>The manganese(II) coordination compound, [Mn(C<sub>8</sub>H<sub>13</sub>S<sub>2</sub>O<sub>2</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>], with two bidentate α-lipoate ligands and two coordinating water molecules, has been structurally characterized. The cantral Mn<sup>II</sup> atom lies on a crystallographic twofold rotation axis and adopts a distorted octahedral coordination environment, with carboxylate groups chelating the metal in a κ<sup>2</sup><em>O</em>,<em>O</em>′-binding mode. One of the sulfur atoms within the 1,2-dithiolane ring exhibits positional disorder over two sites, with refined occupancies of 0.92 and 0.08. The complex is isostructural with previously reported Zn<sup>II</sup> and Cd<sup>II</sup> analogues, both of which also display positional disorder in the 1,2-dithiolane ring. The molecules are linked <em>via</em> intermolecular O—H⋯O and C—H⋯S hydrogen bonds into a di-periodic supramolecular framework parallel to (100).<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (192KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593358","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

4-Hydroxy-N,N-diisopropyltryptammonium hydrofumarate 4-Hy-droxy-N, N-diiso-propyl-tryptammonium hydro-fumarate。

IUCrData Pub Date : 2025-06-01 DOI: 10.1107/S2414314625005644

Marilyn Naeem , Andrew R. Chadeayne , James A. Golen , David R. Manke

引用次数: 0

{α,α′-Bis[(tert-butyl)(6-methoxypyridin-2-yl)phosphino]-o-xylene}(η2-N-methylmaleinimide)palladium(0) toluene hemisolvate {α,α'-双[（叔丁基）（6-甲基-氧吡啶-2-基）膦]-邻二甲苯}（η -2- n-甲基-马来酰亚胺）钯(0)甲苯半磺酸盐。

IUCrData Pub Date : 2025-06-01 DOI: 10.1107/S2414314625005085

Stefan Müller , Anke Spannenberg , Helfried Neumann , Robert Franke , Matthias Beller

引用次数: 0

1-[(2-Bromophenyl)diphenylmethyl]-3-(trifluoromethyl)-1H-pyrazole–1-(triphenylmethyl)-3-(trifluoromethyl)-1H-pyrazole (0.638:0.362) 1 - [(2-Bromo-phen-yl) di-phenyl-meth-yl] 3 - (tri-fluorometh-yl) 1 h-pyrazole-1 - (tri-phenyl-meth-yl) 3 - (tri-fluoro-meth-yl) 1 h-pyrazole(0.638:0.362)。

IUCrData Pub Date : 2025-06-01 DOI: 10.1107/S2414314625004663

Firudin I. Guseinov , Aida I. Samigullina , Tuncer Hökelek , Sahil Z. Hamidov , Jamal Lasri , Khudayar I. Hasanov , Tahir A. Javadzade , Alebel N. Belay

{"title":"1-[(2-Bromophenyl)diphenylmethyl]-3-(trifluoromethyl)-1H-pyrazole–1-(triphenylmethyl)-3-(trifluoromethyl)-1H-pyrazole (0.638:0.362)","authors":"Firudin I. Guseinov , Aida I. Samigullina , Tuncer Hökelek , Sahil Z. Hamidov , Jamal Lasri , Khudayar I. Hasanov , Tahir A. Javadzade , Alebel N. Belay","doi":"10.1107/S2414314625004663","DOIUrl":"10.1107/S2414314625004663","url":null,"abstract":"<div><div>In the title disordered co-crystal, C—H⋯Br hydrogen bonds link the molecules into centrosymmetric dimers, enclosing <em>R</em><sup>2</sup><sub>2</sub>(16) ring motifs.</div></div><div><div>In the title compound, 0.638C<sub>23</sub>H<sub>16</sub>BrF<sub>3</sub>N<sub>2</sub>·0.362C<sub>23</sub>H<sub>17</sub>F<sub>3</sub>N<sub>2</sub>, the Br atom has been partially replaced by an H atom by reaction with NaH. In the crystal, pairwise C—H⋯Br hydrogen bonds link the molecules into centrosymmetric dimers, enclosing <em>R</em><sup>2</sup><sub>2</sub>(16) ring motifs. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (40.1%), H⋯F/F⋯H (21.4%) and H⋯C/C⋯H (18.9%) interactions.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (364KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593352","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Methyl 3-[(tert-butoxycarbonyl)amino]benzoate 3 - ((tert-but-oxy-carbon-yl)氨基)苯甲酸甲酯。

IUCrData Pub Date : 2025-06-01 DOI: 10.1107/S2414314625005425

Murugesan Ponmagaram , Krishnan Saranraj , Karuppiah Muruga Poopathi Raja

{"title":"Methyl 3-[(tert-butoxycarbonyl)amino]benzoate","authors":"Murugesan Ponmagaram , Krishnan Saranraj , Karuppiah Muruga Poopathi Raja","doi":"10.1107/S2414314625005425","DOIUrl":"10.1107/S2414314625005425","url":null,"abstract":"<div><div>In the extended structure of the title compound, molecular pairs are connected <em>via</em> N—H⋯O and C—H⋯O hydrogen bonds, generating inversion dimers characterized by <em>R</em><sup>2</sup><sub>2</sub>(10) graph-set motifs. These dimers further associate through N—H⋯O and C—H⋯O interactions, forming supramolecular layers lying parallel to the (104) crystallographic plane. Aromatic π–π stacking interactions and C—H⋯π contacts contribute to the tri-periodic supramolecular architecture.</div></div><div><div>In the extended structure of the title compound, C<sub>13</sub>H<sub>17</sub>NO<sub>4</sub>, molecular pairs are connected <em>via</em> N—H⋯O and C—H⋯O hydrogen bonds, generating inversion dimers characterized by <em>R</em><sup>2</sup><sub>2</sub>(10) graph-set motifs. These dimers further associate through N—H⋯O and C—H⋯O interactions, forming supramolecular layers lying parallel to the (104) crystallographic plane. Aromatic π–π stacking interactions and C—H⋯π contacts contribute to the tri-periodic supramolecular architecture.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (182KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593359","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

2-Methyl-4-[(4-methylphenyl)amino]benzoic acid 2-Methyl-4 - ((4-methyl-phen-yl)氨基)苯甲酸酸。

IUCrData Pub Date : 2025-05-01 DOI: 10.1107/S2414314625004559

Fang He , Sihui Long

引用次数: 0