Information card for entry 1544543

Structure parameters

• Chemical name: Ferrocenecarboxylic anhydride
• Formula: C22 H18 Fe2 O3
• Calculated formula: C22 H18 Fe2 O3
• SMILES: [Fe]12345678([cH]9[cH]6[cH]7[cH]8[cH]39)[cH]3[cH]4[cH]5[cH]2[c]13C(=O)OC(=O)[c]12[Fe]3456789([cH]1[cH]4[cH]9[cH]23)[cH]1[cH]6[cH]5[cH]8[cH]71
• Title of publication: Ferrocenecarboxylic anhydride: a redetermination
• Authors of publication: McAdam, C. John; Simpson, Jim
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161769
• a: 14.8773 ± 0.0002 Å
• b: 12.2499 ± 0.0002 Å
• c: 19.3288 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3522.59 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0313
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes