Information card for entry 2211524

Structure parameters

• Chemical name: (p-nitrophenyl)ferrocene
• Formula: C16 H13 Fe N O2
• Calculated formula: C16 H13 Fe N O2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[c]6([cH]51)c1ccc(N(=O)=O)cc1
• Title of publication: An orthorhombic polymorph of (<i>p</i>-nitrophenyl)ferrocene
• Authors of publication: Xin-Hong Chang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3544 - m3545
• a: 10.416 ± 0.002 Å
• b: 7.6525 ± 0.0014 Å
• c: 33.053 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2634.6 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0477
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes