Information card for entry 2201953

Structure parameters

• Formula: C21 H18 Fe2 O
• Calculated formula: C21 H18 Fe2 O
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]2[Fe]26781345[cH]1[cH]2[cH]6[cH]7[cH]81)C(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: Redetermination of the structure of diferrocenyl ketone at low temperature
• Authors of publication: Natalie Bratych; Kathryn Hassall; Jonathan White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: m33 - m35
• a: 10.4058 ± 0.0011 Å
• b: 6.1448 ± 0.0007 Å
• c: 12.9773 ± 0.0014 Å
• α: 90°
• β: 110.835 ± 0.002°
• γ: 90°
• Cell volume: 775.53 ± 0.15 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes