Information card for entry 4031332

Structure parameters

• Formula: C25 H26 Fe O3
• Calculated formula: C25 H26 Fe O3
• SMILES: [Fe]12345678([cH]9[c]%103C(C)(CC(C(=O)[c]2%10[cH]4[cH]19)(Cc1ccccc1)C(=O)OC)C)[cH]1[cH]5[cH]7[cH]8[cH]61
• Title of publication: BF3·OEt2-Promoted Synthesis of 2,3-Metallocenocyclohexanones: A 1,2-Hydride Shift and Cationic Cyclization Strategy.
• Authors of publication: He, Congfa; Wang, Jie; Gu, Zhenhua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 16
• Pages of publication: 7865 - 7875
• a: 15.3163 ± 0.0006 Å
• b: 10.7987 ± 0.0004 Å
• c: 24.928 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4123 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0768
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No