Information card for entry 2241302

Structure parameters

• Chemical name: 1,1'-Bis(2-methoxycarbonyl-2-methylpropyl)ferrocene
• Formula: C22 H30 Fe O4
• Calculated formula: C22 H30 Fe O4
• SMILES: [cH]12[c]3(CC(C(=O)OC)(C)C)[Fe]4567891([cH]1[c]9([cH]8[cH]6[cH]41)CC(C(=O)OC)(C)C)[cH]2[cH]5[cH]37
• Title of publication: Crystal structure of 1,1'-bis(2-methoxycarbonyl-2-methylpropyl)ferrocene
• Authors of publication: Guo, Yan-Feng; Wang, Jian-Jun; Xu, Wei-Juan; Sun, Dong-Hao; Gao, Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: m213 - m214
• a: 6.273 ± 0.003 Å
• b: 8.313 ± 0.004 Å
• c: 10.49 ± 0.005 Å
• α: 83.833 ± 0.006°
• β: 74.405 ± 0.007°
• γ: 81.652 ± 0.008°
• Cell volume: 520 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes