Information card for entry 4130095

Structure parameters

• Formula: C19 H22 Fe N2 O
• Calculated formula: C19 H22 Fe N2 O
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[c]7([c]81CN(C)C)c1n(c(cc1)C=O)C
• Title of publication: An Enantioselective Oxidative C-H/C-H Cross-Coupling Reaction: Highly Efficient Method To Prepare Planar Chiral Ferrocenes.
• Authors of publication: Gao, De-Wei; Gu, Qing; You, Shu-Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 8
• Pages of publication: 2544 - 2547
• a: 8.4957 ± 0.0007 Å
• b: 13.2816 ± 0.001 Å
• c: 14.4218 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1627.3 ± 0.2 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No