Information card for entry 4312091

Structure parameters

• Formula: C12 H17 Cl Mo N4 O4
• Calculated formula: C12 H17 Cl Mo N4 O4
• SMILES: [Mo]12(Cl)(=O)(=O)OCC(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C.O
• 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: 7.8732 ± 0.0013 Å
• b: 11.539 ± 0.002 Å
• c: 16.266 ± 0.003 Å
• α: 90°
• β: 96.564 ± 0.014°
• γ: 90°
• Cell volume: 1468.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections: 0.1101
• Weighted residual factors for significantly intense reflections: 0.1009
• Goodness-of-fit parameter for all reflections: 1.127
• Goodness-of-fit parameter for significantly intense reflections: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No