Information card for entry 4113041

Structure parameters

• Formula: C50 H48 Br0 Cl Cr N2 O4
• Calculated formula: C50 H48 Cl Cr N2 O4
• SMILES: c12c(ccc3c1[n]1c(cc3)c3ccc4ccccc4c3c3c4ccccc4ccc3c3ccc4c5c(c(cc4)C(C)(C)C)O[Cr]1([n]35)(O2)(OCC)OCC)C(C)(C)C.[Cl-]
• Title of publication: Catalytic, Highly Enantio- and Diastereoselective Pinacol Coupling Reaction with a New Tethered Bis(8-quinolinolato) Ligand
• Authors of publication: Norito Takenaka; Guoyao Xia; Hisashi Yamamoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 13198 - 13199
• a: 10.947 ± 0.003 Å
• b: 20.288 ± 0.005 Å
• c: 23.757 ± 0.006 Å
• α: 105.772 ± 0.004°
• β: 96.529 ± 0.004°
• γ: 90.526 ± 0.004°
• Cell volume: 5040 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1535
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.2102
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No