Information card for entry 2206643

Structure parameters

• Chemical name: [N-Methyl-N-(3-nitrophenyl)aminomethyl]ferrocene
• Formula: C18 H18 Fe N2 O2
• Calculated formula: C18 H18 Fe N2 O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CN(c1cc(N(=O)=O)ccc1)C)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: [<i>N</i>-Methyl-<i>N</i>-(3-nitrophenyl)aminomethyl]ferrocene
• Authors of publication: Hong-Xing Wang; Ying-Jie Li; Hong-Fei Wu; Hui-Chao Zhou; Ren-Qing Gao; Feng-Ying Geng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: m1871 - m1872
• a: 8.2896 ± 0.0014 Å
• b: 9.7588 ± 0.0016 Å
• c: 10.5669 ± 0.0017 Å
• α: 90.153 ± 0.003°
• β: 109.629 ± 0.002°
• γ: 101.455 ± 0.002°
• Cell volume: 786.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes