Information card for entry 2007142

Structure parameters

• Common name: ferrocenylbenzonitrile
• Chemical name: 3,6-Dimethoxy-2-[α-ferrocenyl-α-(2',5'-dimethoxy- phenyl)]methylbenzonitrile
• Formula: C28 H27 Fe N O4
• Calculated formula: C28 H27 Fe N O4
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23C(c1c(ccc(c1)OC)OC)c1c(ccc(c1C#N)OC)OC
• Title of publication: 2-[(2,5-Dimethoxyphenyl)(ferrocenyl)methyl]-3,6-dimethoxybenzonitrile
• Authors of publication: Zhang, Hongming; Lu, Yingchun; Biehl, Ed
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 462 - 464
• a: 12.004 ± 0.002 Å
• b: 19.108 ± 0.002 Å
• c: 20.328 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4662.7 ± 1 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.086
• Goodness-of-fit parameter for all reflections: 1.02
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No