Information card for entry 2006193

Structure parameters

• Common name: ferrocenylbenzonitrile
• Formula: C20 H19 Fe N O
• Calculated formula: C20 H19 Fe N O
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23Cc1c(c(ccc1C)OC)C#N
• Title of publication: 2-(Ferrocenylmethyl)-6-methoxy-3-methylbenzonitrile and 10-(Ferrocenylmethyl)phenanthrene-9-carbonitrile
• Authors of publication: Zhang, Hongming; Lu, Yingchun; Biehl, Ed
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 720 - 723
• a: 19.244 ± 0.003 Å
• b: 8.882 ± 0.001 Å
• c: 9.736 ± 0.002 Å
• α: 90°
• β: 103.99 ± 0.01°
• γ: 90°
• Cell volume: 1614.8 ± 0.5 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections: 0.1068
• Weighted residual factors for significantly intense reflections: 0.0919
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No