Information card for entry 2209644

Structure parameters

• Chemical name: [N-methyl-N-(4-chlorophenyl)amino]methylferrocene
• Formula: C18 H18 Cl Fe N
• Calculated formula: C18 H18 Cl Fe N
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[c]8([cH]7[cH]6[cH]51)CN(C)c1ccc(Cl)cc1
• Title of publication: {[<i>N</i>-(4-Chlorophenyl)-<i>N</i>-methylamino]methyl}ferrocene
• Authors of publication: Wang, Hong-Xing; Gao, Ren-Qing; Wu, Hong-Fei; Geng, Feng-Ying; Yang, Xiao-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: m1494 - m1495
• a: 10.093 ± 0.002 Å
• b: 8.808 ± 0.0019 Å
• c: 35.159 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3125.6 ± 1.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes