Information card for entry 4314205

Structure parameters

• Formula: C18 H21 Cl4 Mo N4 O2
• Calculated formula: C18 H21 Cl4 Mo N4 O2
• SMILES: [Mo]12(Cl)(Cl)(=O)Oc3c(C(n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)cccc3.C(Cl)Cl
• Title of publication: Donor Atom Dependent Geometric Isomers in Mononuclear Oxo-Molybdenum(V) Complexes: Implications for Coordinated Endogenous Ligation in Molybdoenzymes
• Authors of publication: Carl J. Carrano; Balwant S. Chohan; Brian S. Hammes; Brian W. Kail; Victor N. Nemykin; Partha Basu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5999 - 6007
• a: 8.9607 ± 0.0012 Å
• b: 10.596 ± 0.004 Å
• c: 13.2998 ± 0.0013 Å
• α: 98.03 ± 0.02°
• β: 103.21 ± 0.02°
• γ: 110.05 ± 0.02°
• Cell volume: 1121.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.209
• Residual factor for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections: 0.281
• Weighted residual factors for significantly intense reflections: 0.204
• Goodness-of-fit parameter for all reflections: 1.008
• Goodness-of-fit parameter for significantly intense reflections: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No