Information card for entry 4118958

Structure parameters

• Common name: TEA[MoTp*(O)(S2BMOPP)]
• Formula: C45 H67 B Cl18 Mo N12 O4 S2
• Calculated formula: C39 H61 B Mo N12 O4 S2
• SMILES: [Mo]123(SC4C5=Nc6c(=O)[nH]c(nc6N[C@H]5OC(C=4S1)(C)C)NC(=O)C(C)(C)C)([n]1n([BH](n4[n]2c(C)cc4C)n2[n]3c(C)cc2C)c(cc1C)C)=O.[N+](CC)(CC)(CC)CC
• Title of publication: Structure and Reversible Pyran Formation in Molybdenum Pyranopterin Dithiolene Models of the Molybdenum Cofactor
• Authors of publication: Benjamin R. Williams; Yichun Fu; Glenn P. A. Yap; Sharon J. Nieter Burgmayer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 19584 - 19587
• a: 13.7048 ± 0.0007 Å
• b: 18.8549 ± 0.001 Å
• c: 29.2118 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7548.4 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• 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: 0.1081
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No