Information card for entry 4501620

Structure parameters

• Formula: C64 H64 N16 O11
• Calculated formula: C64 H64 N16 O11
• SMILES: OC(=O)c1c(cc(c(c1)C(=O)[O-])C(=O)O)C(=O)[O-].N(Cc1nc2ccccc2[nH]1)(Cc1[nH]c2ccccc2[nH+]1)Cc1[nH]c2c(n1)cccc2.N(Cc1[nH]c2c(n1)cccc2)(Cc1[nH]c2ccccc2n1)Cc1[nH]c2c([nH+]1)cccc2.N(C=O)(C)C.O.O=CN(C)C
• Title of publication: Multicomponent Hydrogen-Bonding Salts Constructed from Tris(2-benzimidazylmethyl)amine and Various Carboxylic Acids: Role of Benzimidazolium-Carboxylate Supramolecular Heterosynthons on Network Assembly
• Authors of publication: Ji, Bao-Ming; Deng, Dong-Sheng; Ma, Ning; Miao, Shao-Bin; Yang, Xiao-Gang; Ji, Li-Guo; Du, Miao
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 3060
• a: 10.623 ± 0.01 Å
• b: 15.981 ± 0.015 Å
• c: 18.56 ± 0.018 Å
• α: 85.664 ± 0.019°
• β: 83.485 ± 0.017°
• γ: 84.97 ± 0.02°
• Cell volume: 3112 ± 5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1969
• Weighted residual factors for all reflections included in the refinement: 0.2209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No