Information card for entry 4119202

Structure parameters

• Formula: C33 H31 O2 Rh
• Calculated formula: C33 H31 O2 Rh
• SMILES: [Rh]123456([CH2]=[CH2]1)([CH2]=[CH2]2)[cH]1[cH]3[cH]4[c]25[c]61Cc1c(c3c(C2)c(OC)cc2ccccc32)c2ccccc2cc1OC
• Title of publication: A Tunable Class of Chiral Cp Ligands for Enantioselective Rhodium(III)-Catalyzed C-H Allylations of Benzamides
• Authors of publication: Baihua Ye; Nicolai Cramer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 636 - 639
• a: 9.841 ± 0.004 Å
• b: 11.072 ± 0.003 Å
• c: 11.722 ± 0.003 Å
• α: 90°
• β: 92.397 ± 0.017°
• γ: 90°
• Cell volume: 1276.1 ± 0.7 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No