Information card for entry 2006880

Structure parameters

• Chemical name: (4-Nitrophenyl)ferrocene
• Formula: C16 H13 Fe N O2
• Calculated formula: C16 H13 Fe N O2
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([c]23c1ccc(N(=O)=O)cc1)([cH]12)([cH]13)([cH]21)([cH]12)[cH]23
• Title of publication: Accurate Redeterminations of 1,1'-Dibenzoylferrocene and (4-Nitrophenyl)ferrocene
• Authors of publication: Gallagher, John F.; Ferguson, George; Ahmed, S. Zaka; Glidewell, Christopher; Lewis, Arwel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1772 - 1775
• a: 9.6988 ± 0.0011 Å
• b: 9.3056 ± 0.0015 Å
• c: 14.543 ± 0.002 Å
• α: 90°
• β: 93.311 ± 0.012°
• γ: 90°
• Cell volume: 1310.4 ± 0.3 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No