Information card for entry 2012397

Structure parameters

• Chemical name: 2-(3,4-dimethoxyphenyl)-1-ferrocenylmethyl-1H-benzimidazole
• Formula: C26 H24 Fe N2 O2
• Calculated formula: C26 H24 Fe N2 O2
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23Cn1c(nc2c1cccc2)c1cc(OC)c(OC)cc1
• Title of publication: Intermolecular interactions in two (ferrocenylmethyl)benzimidazoles incorporating the 4-MeOC~6~H~4~ and 3,4-(MeO)~2~C~6~H~3~ groups: analysis of MeO—C—C distortions from ideal 120{^i̧rc} geometry
• Authors of publication: Gallagher, John F.; Hanlon, Keith; Howarth, Joshua
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: 1410 - 1414
• a: 11.7089 ± 0.001 Å
• b: 13.7888 ± 0.0012 Å
• c: 13.2441 ± 0.0011 Å
• α: 90°
• β: 96.758 ± 0.007°
• γ: 90°
• Cell volume: 2123.4 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes