Information card for entry 2216621

Structure parameters

• Chemical name: 1-Ferrocenylmethyl-2-phenyl-1H-1,3-benzimidazole
• Formula: C24 H20 Fe N2
• Calculated formula: C24 H20 Fe N2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)Cn1c(nc2c1cccc2)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: 1-Ferrocenylmethyl-2-phenyl-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: 12
• Pages of publication: m2882 - m2882
• a: 11.6323 ± 0.0012 Å
• b: 13.7738 ± 0.001 Å
• c: 11.5398 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1848.9 ± 0.3 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes