Information card for entry 4119742

Structure parameters

• Common name: Cp2Co[Tp(iPr)MoO(O,SC(=O)C6H3)]
• Formula: C39 H48 B Co Mo N8 O3 S
• Calculated formula: C39 H48 B Co Mo N8 O3 S
• SMILES: c1c(C(C)C)[n]2n(c1)[BH]1n3ccc(C(C)C)[n]3[Mo]32([n]2c(ccn12)C(C)C)(Oc1c(cccc1)C(=O)S3)=O.[cH]12[cH]3[cH]4[cH]5[cH]1[Co]16782345[cH]2[cH]1[cH]6[cH]7[cH]82.CC#N.CC#N
• 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: 10.568 ± 0.0003 Å
• b: 13.8554 ± 0.0005 Å
• c: 28.2658 ± 0.0011 Å
• α: 90°
• β: 94.132 ± 0.003°
• γ: 90°
• Cell volume: 4128 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1421
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.636
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No