Information card for entry 4312090

Structure parameters

• Formula: C14 H21 Cl Mo N4 O2 S
• Calculated formula: C14 H21 Cl Mo N4 O2 S
• SMILES: O=[Mo]12([n]3c(cc(C)n3C(C(C)(C)S2)n2c(C)cc(C)[n]12)C)(=O)Cl
• Title of publication: A Family of Dioxo-Molybdenum(VI) Complexes of N2X Heteroscorpionate Ligands of Relevance to Molybdoenzymes
• Authors of publication: Brian S. Hammes; Bal S. Chohan; Justin T. Hoffman; Simon Einwächter; Carl J. Carrano
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7800 - 7806
• a: 13.397 ± 0.003 Å
• b: 15.147 ± 0.004 Å
• c: 8.658 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1756.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections: 0.1599
• Weighted residual factors for significantly intense reflections: 0.1534
• Goodness-of-fit parameter for all reflections: 1.084
• Goodness-of-fit parameter for significantly intense reflections: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No