Information card for entry 2006194

Structure parameters

• Common name: ferrocenylphenanthrenecarbonitrile
• Formula: C26 H19 Fe N
• Calculated formula: C26 H19 Fe N
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23Cc3c(c4ccccc4c4ccccc34)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: 12.328 ± 0.003 Å
• b: 19.923 ± 0.005 Å
• c: 7.71 ± 0.002 Å
• α: 90°
• β: 96.63 ± 0.02°
• γ: 90°
• Cell volume: 1881 ± 0.8 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 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: 0.0992
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections: 0.1294
• Weighted residual factors for significantly intense reflections: 0.1007
• Goodness-of-fit parameter for all reflections: 1.027
• Goodness-of-fit parameter for significantly intense reflections: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No