Information card for entry 4501622

Structure parameters

• Formula: C73 H77 N17 O12
• Calculated formula: C73 H77 N17 O12
• SMILES: C(c1[nH]c2c(cccc2)[nH+]1)N(Cc1[nH]c2c(cccc2)[nH+]1)Cc1[nH]c2ccccc2n1.C(c1[nH]c2ccccc2n1)N(Cc1[nH]c2ccccc2[nH+]1)Cc1[nH]c2c(cccc2)n1.c1(c(cccc1)C(=O)[O-])C(=O)[O-].c1(c(cccc1)C(=O)O)C(=O)[O-].C(=O)N(C)C.C(=O)N(C)C.O.N(C=O)(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: 11.34 ± 0.003 Å
• b: 13.87 ± 0.003 Å
• c: 23.786 ± 0.006 Å
• α: 82.975 ± 0.003°
• β: 81.666 ± 0.003°
• γ: 70.995 ± 0.003°
• Cell volume: 3488.6 ± 1.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.2556
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No