Information card for entry 7007417

Structure parameters

• Formula: C30 H32 Cl3 Mo N5 O2
• Calculated formula: C30 H32 Cl3 Mo N5 O2
• SMILES: [Mo]12(Cl)(=O)(OC(C(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(c1ccccc1)c1ccccc1)[n]1ccccc1.ClCCl
• 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: 12.3441 ± 0.0011 Å
• b: 15.851 ± 0.0014 Å
• c: 15.9522 ± 0.0015 Å
• α: 93.312 ± 0.004°
• β: 91.687 ± 0.004°
• γ: 93.927 ± 0.004°
• Cell volume: 3107 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0978
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No