Information card for entry 2230420

Structure parameters

• Chemical name: 1,3-Bis(1-methyl-1<i>H</i>-benzimidazol-2-yl)-2-oxapropane
• Formula: C18 H18 N4 O
• Calculated formula: C18 H18 N4 O
• SMILES: O(Cc1n(c2c(n1)cccc2)C)Cc1n(c2c(n1)cccc2)C
• Title of publication: 1,3-Bis(1-methyl-1<i>H</i>-benzimidazol-2-yl)-2-oxapropane
• Authors of publication: Kou, Fan; Liu, Bin; Bai, Ying; Kong, Jin; Wu, Huilu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1439
• a: 6.634 ± 0.006 Å
• b: 16.217 ± 0.015 Å
• c: 14.457 ± 0.013 Å
• α: 90°
• β: 101.102 ± 0.01°
• γ: 90°
• Cell volume: 1526 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0947
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes