Information card for entry 4314206

Structure parameters

• Formula: C14 H21 Cl Mg2 Mo N4 S
• Calculated formula: C14 H21 Cl Mg2 Mo N4 S
• SMILES: Cc1cc(C)n2C3C(C)(C)S[Mo](Cl)(=O)(Cl)([n]12)[n]1c(cc(C)n31)C
• 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: 13.2213 ± 0.0013 Å
• b: 15.649 ± 0.004 Å
• c: 8.814 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1823.6 ± 0.6 ų
• Cell temperature: 243 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections: 0.1669
• Weighted residual factors for significantly intense reflections: 0.1551
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No