Information card for entry 2236780

Structure parameters

• Chemical name: <i>N</i>-Ferrocenylmethyl-2-nitroaniline
• Formula: C17 H16 Fe N2 O2
• Calculated formula: C17 H16 Fe N2 O2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81CNc1ccccc1N(=O)=O
• Title of publication: <i>N</i>-Ferrocenylmethyl-2-nitroaniline
• Authors of publication: Rahim, Oumelkheir; Khelef, Abdelhamid; Terki, Belgacem; Mahboub, Mohammed Sadok; Lanez, Touhami
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: m1318
• a: 10.3609 ± 0.0003 Å
• b: 7.87 ± 0.0002 Å
• c: 17.7948 ± 0.0007 Å
• α: 90°
• β: 93.043 ± 0.002°
• γ: 90°
• Cell volume: 1448.95 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0286
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes