Information card for entry 2231148

Structure parameters

• Chemical name: Ferrocenylphosphonic acid
• Formula: C10 H11 Fe O3 P
• Calculated formula: C10 H11 Fe O3 P
• SMILES: [Fe]12345678([c]9(P(=O)(O)O)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Ferrocenylphosphonic acid
• Authors of publication: Yang, Bao-Zhang; Xu, Chao; Duan, Tai-Ke; Chen, Qun; Zhang, Qian-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: m1087
• a: 19.7329 ± 0.0009 Å
• b: 19.7329 ± 0.0009 Å
• c: 14.7338 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4968.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes