Information card for entry 4308306

Structure parameters

• Formula: C26 H36 B2 Cl8 Mo2 N12 O5 S6
• Calculated formula: C26 H36 B2 Cl8 Mo2 N12 O5 S6
• SMILES: [Mo]12(Cl)(Cl)(=O)[S]=c3n(C)ccn3[BH](n3ccn(C)c3=[S]1)n1ccn(C)c1=[S]2.C(Cl)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: 9.433 ± 0.004 Å
• b: 14.547 ± 0.005 Å
• c: 21.325 ± 0.008 Å
• α: 106.45 ± 0.02°
• β: 98.33 ± 0.02°
• γ: 94.53 ± 0.02°
• Cell volume: 2754.6 ± 1.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.142
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2622
• Weighted residual factors for all reflections included in the refinement: 0.2929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No