Information card for entry 2234962

Structure parameters

• Chemical name: 2,6-Bis(1<i>H</i>-benzimidazol-2-yl)pyridine butyric acid monosolvate dihydrate
• Formula: C23 H25 N5 O4
• Calculated formula: C23 H25 N5 O4
• SMILES: [nH]1c2c(nc1c1nc(ccc1)c1nc3ccccc3[nH]1)cccc2.O=C(O)CCC.O.O
• Title of publication: 2,6-Bis(1<i>H</i>-benzimidazol-2-yl)pyridine butyric acid monosolvate dihydrate
• Authors of publication: Lin, Songzhu; Jia, Ruokun; He, Aimin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1820
• a: 9.395 ± 0.0019 Å
• b: 9.5611 ± 0.0019 Å
• c: 13.805 ± 0.003 Å
• α: 103.27 ± 0.02°
• β: 99.91 ± 0.03°
• γ: 104.76 ± 0.03°
• Cell volume: 1131.5 ± 0.5 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: 0.0537
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes