Information card for entry 4103320

Structure parameters

• Formula: C80 H64 B3 Cl4.5 N O9
• Calculated formula: C80 H64 B3 Cl4.5 N O9
• Title of publication: Substrate-Induced Covalent Assembly of a Chemzyme and Crystallographic Characterization of a Chemzyme-Substrate Complex
• Authors of publication: Gang Hu; Anil K. Gupta; Rui H. Huang; Munmun Mukherjee; William D. Wulff
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14669 - 14675
• a: 13.502 ± 0.003 Å
• b: 13.892 ± 0.003 Å
• c: 40.821 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7657 ± 3 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: 0.1296
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.261
• Weighted residual factors for all reflections included in the refinement: 0.2928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No