José Carlos Palacios Rodríguez , Angel Mendoza , Martha Sosa Rivadeneyra , Sylvain Bernès
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One-half of the cations in the crystal feature a bent shape, with the central propyl chain having a <em>gauche</em> conformation, and the other half is nearly linear, with a <em>trans</em> propyl chain. Both cations form two independent herringbone layers in the crystal, which allow efficient π–π interactions between aromatic rings of the benzimidazole moieties. These layers are parallel to (100), and anions and water molecules of crystallization intercalate between these cationic planes. All potential donor groups for hydrogen bonding (NH and OH groups) actually form hydrogen bonds, ensuring a good cohesion between layers of cations and anions, stacked along [100].<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (304KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 3","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"2-[3-(1H-Benzimidazol-2-yl)propyl]-1H-benzimidazol-3-ium 3,4,5-trihydroxybenzoate trihydrate\",\"authors\":\"José Carlos Palacios Rodríguez , Angel Mendoza , Martha Sosa Rivadeneyra , Sylvain Bernès\",\"doi\":\"10.1107/S2414314625002561\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>A layered crystal structure built up from alternating cationic and (anionic + water of crystallization) supramolecular planes parallel to (100) is described for the title hydrated salt.</div></div><div><div>The characterized organic trihydrate title salt, C<sub>17</sub>H<sub>17</sub>N<sub>4</sub><sup>+</sup>·C<sub>7</sub>H<sub>5</sub>O<sub>5</sub><sup>−</sup>·3H<sub>2</sub>O or (H<em>L</em>)<sup>+</sup>(Gal)<sup>−</sup>·3H<sub>2</sub>O, with <em>L</em> = 1,3-bis(1<em>H</em>-benzimidazol-2-yl)propane (C<sub>17</sub>H<sub>16</sub>N<sub>4</sub>) and HGal = 3,4,5-trihydroxybenzoic acid (gallic acid, C<sub>7</sub>H<sub>6</sub>O<sub>5</sub>), crystallizes with two formulas per asymmetric unit. 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引用次数: 0
摘要
本文描述了一种由平行于（100）的交替阳离子和（阴离子+结晶水）超分子面构成的层状晶体结构。所表征的有机三水合物标题盐C17H17N4+·C7H5O5−·3H2O或(HL)+(Gal)−·3H2O, L = 1,3-二- （1h -苯并噻唑-2-基）丙烷（C17H16N4）， HGal = 3,4,5-三羟基苯甲酸（没食子酸，C7H6O5），每个不对称单元有两种结晶式。晶体中一半的阳离子呈弯曲形状，中间的丙基链呈间扭式构象，另一半则几乎呈线性，具有反丙基链。这两个阳离子在晶体中形成两个独立的人字形层，这使得苯并咪唑部分的芳香环之间有效的π -π相互作用。这些层与（100）平行，阴离子和结晶水分子在这些阳离子平面之间穿插。所有氢键的潜在供体基团（NH和OH）实际上都形成了氢键，确保了阳离子和阴离子层之间良好的内聚，并沿堆叠[100]。下载：下载高清图片（304KB）下载：下载全尺寸图片
A layered crystal structure built up from alternating cationic and (anionic + water of crystallization) supramolecular planes parallel to (100) is described for the title hydrated salt.
The characterized organic trihydrate title salt, C17H17N4+·C7H5O5−·3H2O or (HL)+(Gal)−·3H2O, with L = 1,3-bis(1H-benzimidazol-2-yl)propane (C17H16N4) and HGal = 3,4,5-trihydroxybenzoic acid (gallic acid, C7H6O5), crystallizes with two formulas per asymmetric unit. One-half of the cations in the crystal feature a bent shape, with the central propyl chain having a gauche conformation, and the other half is nearly linear, with a trans propyl chain. Both cations form two independent herringbone layers in the crystal, which allow efficient π–π interactions between aromatic rings of the benzimidazole moieties. These layers are parallel to (100), and anions and water molecules of crystallization intercalate between these cationic planes. All potential donor groups for hydrogen bonding (NH and OH groups) actually form hydrogen bonds, ensuring a good cohesion between layers of cations and anions, stacked along [100].
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