Information card for entry 2012396

Structure parameters

• Chemical name: 1-Ferrocenylmethyl-2-(4-methoxyphenyl)-1H-benzimidazole
• Formula: C25 H22 Fe N2 O
• Calculated formula: C25 H22 Fe N2 O
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23Cn2c(nc3c2cccc3)c2ccc(OC)cc2
• 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: 12.4326 ± 0.001 Å
• b: 9.5414 ± 0.0007 Å
• c: 17.1682 ± 0.0008 Å
• α: 90°
• β: 97.4 ± 0.005°
• γ: 90°
• Cell volume: 2019.6 ± 0.2 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• 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: 0.056
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes