Information card for entry 7151546

Structure parameters

• Chemical name: 4,5-DIFERROCEN-1-YL-HEPTAN-3-ONE
• Formula: C27 H30 Fe2 O
• Calculated formula: C27 H30 Fe2 O
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[C@@H]([C@@H]([c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)CC)C(=O)CC)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: 3,3-Diethyl- and 3,3-dibenzyl-1,2-diferrocenylcyclopropenes
• Authors of publication: Elena I. Klimova; Tatiana Klimova Berestneva; Arnaldo Cinquantini; Maddalena Corsini; Piero Zanello; Ruben A. Toscano; Simón Hernández-Ortega; Marcos Martínez García
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 24
• Pages of publication: 4458 - 4464
• a: 11.0169 ± 0.0008 Å
• b: 7.8226 ± 0.0005 Å
• c: 13.1321 ± 0.0009 Å
• α: 90°
• β: 102.329 ± 0.001°
• γ: 90°
• Cell volume: 1105.63 ± 0.13 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No