Information card for entry 2005233

Structure parameters

• Chemical name: Cyanoferrocene
• Formula: C11 H9 Fe N
• Calculated formula: C11 H9 Fe N
• SMILES: [Fe]12345678([c]9(C#N)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Cyanoferrocene: a Two-Dimensional Network Generated by Short C—H···N Hydrogen Bonds
• Authors of publication: Bell, W.; Ferguson, G.; Glidewell, C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 1928 - 1930
• a: 7.6314 ± 0.0006 Å
• b: 10.452 ± 0.002 Å
• c: 11.229 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 895.7 ± 0.2 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections: 0.1039
• Weighted residual factors for significantly intense reflections: 0.0978
• Goodness-of-fit parameter for all reflections: 0.934
• Goodness-of-fit parameter for significantly intense reflections: 1.015
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No