Information card for entry 4308304

Structure parameters

• Formula: C12 H16 B Cl Mo N6 O2 S3
• Calculated formula: C12 H16 B Cl Mo N6 O2 S3
• SMILES: [Mo]12([S]=c3n(C)ccn3[BH](n3ccn(C)c3=[S]1)n1ccn(C)c1=[S]2)(Cl)(=O)=O
• Title of publication: Oxo-Molybdenum(VI,V,IV) Complexes of the Facially Coordinating Tris(mercaptoimidazolyl)borate Ligand: Synthesis, Characterization, and Oxygen Atom Transfer Reactivity
• Authors of publication: Ba L. Tran; Carl J. Carrano
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 5429 - 5438
• a: 14.7451 ± 0.0008 Å
• b: 10.6645 ± 0.0008 Å
• c: 12.2089 ± 0.0008 Å
• α: 90°
• β: 93.575 ± 0.005°
• γ: 90°
• Cell volume: 1916.1 ± 0.2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No