Information card for entry 4119741

Structure parameters

• Formula: C38 H53 B Cl4 Co Mo N7 O4 S
• Calculated formula: C38 H49 B Cl2 Co Mo N6 O4 S
• SMILES: c1cc(C(C)C)[n]2n1[BH]1n3ccc(C(C)C)[n]3[Mo]2([n]2c(ccn12)C(C)C)(=O)(Oc1c(cccc1)C(=O)OCC)=S.[cH]12[cH]3[cH]4[cH]5[cH]1[Co]16782345[cH]2[cH]1[cH]6[cH]7[cH]82.C(Cl)Cl
• Title of publication: Structural Characterization and Unusual Reactivity of Oxosulfido-Mo(V) Compounds: Implications for the Structure and Electronic Description of the Very Rapid Form of Xanthine Oxidase
• Authors of publication: Victor W. L. Ng; Jonathan M. White; Charles G. Young
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 7106 - 7109
• a: 23.7483 ± 0.0006 Å
• b: 21.7534 ± 0.0006 Å
• c: 17.4494 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9014.5 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 9
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1371
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 0.808
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No