Information card for entry 2216050

Structure parameters

• Chemical name: 2-(3,5-Dimethylbenzene)-1-ferrocenylmethyl-1H-1,3-benzimidazole
• Formula: C26 H24 Fe N2
• Calculated formula: C26 H24 Fe N2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)Cn1c(nc2c1cccc2)c1cc(cc(c1)C)C)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: 2-(3,5-Dimethylbenzene)-1-ferrocenylmethyl-1<i>H</i>-1,3-benzimidazole
• Authors of publication: Gallagher, John F.; Hanlon, Keith; Howarth, Joshua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: m2746 - m2746
• a: 9.6613 ± 0.0011 Å
• b: 10.9314 ± 0.0008 Å
• c: 19.7129 ± 0.0015 Å
• α: 90°
• β: 92.194 ± 0.008°
• γ: 90°
• Cell volume: 2080.4 ± 0.3 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes