Information card for entry 4312045

Structure parameters

• Formula: C24 H25 Cl Mo N4 O3
• Calculated formula: C24 H25 Cl Mo N4 O3
• SMILES: [Mo]12(Cl)(OC(C(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(c1ccccc1)c1ccccc1)(=O)=O
• Title of publication: Isomerization and Oxygen Atom Transfer Reactivity in Oxo-Mo Complexes of Relevance to Molybdoenzymes
• Authors of publication: Justin T. Hoffman; Simon Einwaechter; Balwant S. Chohan; Partha Basu; Carl J. Carrano
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7573 - 7575
• a: 9.7589 ± 0.0006 Å
• b: 15.5178 ± 0.001 Å
• c: 15.408 ± 0.0009 Å
• α: 90°
• β: 94.171 ± 0.001°
• γ: 90°
• Cell volume: 2327.2 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No