Information card for entry 2017800

Structure parameters

• Chemical name: 2,6-bis(benzimidazol-2-yl)pyridine‒terephthalic acid‒water (2/1/4)
• Formula: C23 H20 N5 O4
• Calculated formula: C23 H20 N5 O4
• Title of publication: Supramolecular interactions in the 2,6-bis(benzimidazol-2-yl)pyridine‒terephthalic acid‒water (2/1/4) cocrystal
• Authors of publication: Xiao, Hailian; Wang, Guixue; Jian, Fangfang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o446 - o448
• a: 9.504 ± 0.0019 Å
• b: 9.888 ± 0.002 Å
• c: 11.713 ± 0.002 Å
• α: 80.19 ± 0.03°
• β: 81.13 ± 0.03°
• γ: 74.88 ± 0.03°
• Cell volume: 1040.1 ± 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: 0.117
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes