Information card for entry 4118959

Structure parameters

• Common name: MoTp*(O)(S2BMOPP
• Formula: C38 H55 B Cl7 Mo N11 O4 S2
• Calculated formula: C31 H41 B Mo N11 O4 S2
• SMILES: [Mo]123(=O)(SC4=C(S1)C(OC1Nc5nc([nH]c(=O)c5N=C41)NC(=O)C(C)(C)C)(C)C)[n]1n([BH](n4[n]2c(C)cc4C)n2[n]3c(C)cc2C)c(cc1C)C
• 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: 14.1966 ± 0.0005 Å
• b: 17.0102 ± 0.0005 Å
• c: 42.0911 ± 0.0016 Å
• α: 90°
• β: 97.583 ± 0.002°
• γ: 90°
• Cell volume: 10075.6 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1394
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No