Information card for entry 2236807

Structure parameters

• Chemical name: Adipic acid‒2,6-bis(1<i>H</i>-benzimidazol-2-yl)pyridine‒water (1/2/4)
• Formula: C44 H44 N10 O8
• Calculated formula: C44 H44 N10 O8
• SMILES: c12c([nH]c(c3cccc(n3)c3[nH]c4c(n3)cccc4)n1)cccc2.OC(=O)CCCCC(=O)O.O.O.c12ccccc1[nH]c(c1cccc(n1)c1[nH]c3c(n1)cccc3)n2.O.O
• Title of publication: Adipic acid‒2,6-bis(1<i>H</i>-benzimidazol-2-yl)pyridine‒water (1/2/4)
• Authors of publication: Lin, Songzhu; Jia, Ruokun; Gao, Feng; Zhou, Xiaoqing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3457
• a: 9.0709 ± 0.0018 Å
• b: 9.6882 ± 0.0019 Å
• c: 12.311 ± 0.003 Å
• α: 88.93 ± 0.03°
• β: 83.12 ± 0.03°
• γ: 75.14 ± 0.03°
• Cell volume: 1038.1 ± 0.4 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: 0.0605
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes