Information card for entry 4315444

Structure parameters

• Formula: C14 H14 Fe O2
• Calculated formula: C14 H14 Fe O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)C)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)C
• Title of publication: Experimental Charge Density Analysis of Symmetrically Substituted Ferrocene Derivatives
• Authors of publication: Anna M. Makal; Damian Plażuk; Janusz Zakrzewski; Bogusław Misterkiewicz; Krzysztof Woźniak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4046 - 4059
• a: 5.7996 ± 0.0001 Å
• b: 12.9042 ± 0.0003 Å
• c: 14.8381 ± 0.0004 Å
• α: 90°
• β: 90.729 ± 0.001°
• γ: 90°
• Cell volume: 1110.38 ± 0.04 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No