Information card for entry 4308305

Structure parameters

• Formula: C22 H34 B F6 Mo N8 O P S3
• Calculated formula: C22 H34 B F6 Mo N8 O P S3
• SMILES: [Mo]12(=O)([S]=c3n(C)ccn3[BH](n3ccn(C)c3=[S]1)n1ccn(C)c1=[S]2)(C#[N]C(C)(C)C)C#[N]C(C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 11.5639 ± 0.0015 Å
• b: 25.181 ± 0.003 Å
• c: 12.0206 ± 0.0014 Å
• α: 90°
• β: 99.227 ± 0.007°
• γ: 90°
• Cell volume: 3455 ± 0.7 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 9
• 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: 0.0581
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0936
• 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