Information card for entry 2216853

Structure parameters

• Chemical name: 1,4-Bis[1-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]butane dihydrate
• Formula: C30 H32 N6 O2
• Calculated formula: C30 H32 N6 O2
• SMILES: n1ccc(cc1)Cn1c(CCCCc2nc3c(n2Cc2ccncc2)cccc3)nc2c1cccc2.O.O
• Title of publication: 1,4-Bis[1-(pyridin-4-ylmethyl)-1<i>H</i>-benzimidazol-2-yl]butane dihydrate
• Authors of publication: Shun-Li Li; Jie Liu; Jian-Fang Ma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4509 - o4509
• a: 4.943 ± 0.0002 Å
• b: 27.969 ± 0.005 Å
• c: 19.042 ± 0.005 Å
• α: 90°
• β: 93.295 ± 0.005°
• γ: 90°
• Cell volume: 2628.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1719
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes