Information card for entry 4312089

Structure parameters

• Formula: C12 H19 Cl Mo N4 O4
• Calculated formula: C12 H15 Cl Mo N4 O4
• SMILES: [Mo]12(Cl)(OC(=O)C(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(=O)=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: 8.0279 ± 0.001 Å
• b: 9.7544 ± 0.0012 Å
• c: 10.4445 ± 0.0013 Å
• α: 76.584 ± 0.002°
• β: 67.67 ± 0.002°
• γ: 87.748 ± 0.002°
• Cell volume: 734.82 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2211
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No