Information card for entry 2005488

Structure parameters

• Chemical name: Ferrocene-1,1'-diylbis(2-phenylethanedione)
• Formula: C26 H18 Fe O4
• Calculated formula: C26 H18 Fe O4
• SMILES: [cH]12[cH]3[Fe]4567891([c]([cH]28)(C(=O)C(=O)c1ccccc1)[cH]34)[c]1([cH]9[cH]7[cH]6[cH]51)C(=O)C(=O)c1ccccc1
• Title of publication: 1,1'-Ferrocenediylbis(2-phenylethanedione): a Three-Dimensional Network Generated by Short C—H···O Hydrogen Bonds
• Authors of publication: Ferguson, G.; Glidewell, C.; Royles, B. J. L.; Smith, D. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2465 - 2468
• a: 8.1765 ± 0.001 Å
• b: 8.1765 Å
• c: 26.34 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1525 ± 0.2 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections: 0.1157
• Weighted residual factors for significantly intense reflections: 0.1074
• Goodness-of-fit parameter for all reflections: 1.065
• Goodness-of-fit parameter for significantly intense reflections: 1.134
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No