Information card for entry 7007416

Structure parameters

• Formula: C30 H39 Cl2 Mo N6 O4
• Calculated formula: C30 H39 Cl2 Mo N6 O4
• SMILES: [Mo]12(Cl)(Cl)(OC(C(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(c1ccccc1)c1ccccc1)=O.O=CN(C)C.O=CN(C)C
• Title of publication: Oxidation-state and metal-ion dependent stereoisomerization in oxo molybdenum and tungsten complexes of a bulky alkoxy heteroscorpionate ligand.
• Authors of publication: Hoffman, Justin T.; Tran, Ba L.; Carrano, Carl J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 31
• Pages of publication: 3822 - 3830
• a: 8.7513 ± 0.0006 Å
• b: 13.6366 ± 0.0009 Å
• c: 14.8639 ± 0.001 Å
• α: 72.021 ± 0.001°
• β: 73.22 ± 0.001°
• γ: 80.756 ± 0.001°
• Cell volume: 1610.38 ± 0.19 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0852
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1935
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No