Information card for entry 4105226

Structure parameters

• Formula: C60 H47 B3 Cl2 N2 O7
• Calculated formula: C60 H47 B3 Cl2 N2 O7
• SMILES: C(Cl)Cl.O1c2c(c3c(O[B]41OB(OB(O4)Oc1ccccc1)Oc1ccccc1)c1c(cc3c3ccccc3)ccc3ccccc13)c(cc1c2c2ccccc2cc1)c1ccccc1.c1(cc[nH+]cc1)N(C)C
• Title of publication: Evidence for a Boroxinate Based Brønsted Acid Derivative of VAPOL as the Active Catalyst in the Catalytic Asymmetric Aziridination Reaction
• Authors of publication: Gang Hu; Li Huang; Rui H. Huang; William D. Wulff
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15615 - 15617
• a: 12.865 ± 0.003 Å
• b: 17.944 ± 0.004 Å
• c: 21.546 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4973.9 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.083
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No