Information card for entry 4305265

Structure parameters

• Common name: 2-Mo
• Formula: C36 H81 Cl Mo O3 Si3
• Calculated formula: C36 H81 Cl Mo O3 Si3
• SMILES: [Mo](Cl)(O[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(O[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)O[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C
• Title of publication: Molybdenum and Tungsten Structural Differences are Dependent on ndz2/(n+1)s Mixing: Comparisons of (silox)3MX/R (M = Mo, W; silox =tBu3SiO)
• Authors of publication: David S. Kuiper; Richard E. Douthwaite; Ana-Rita Mayol; Peter T. Wolczanski; Emil B. Lobkovsky; Thomas R. Cundari; Oanh P. Lam; Karsten Meyer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7139 - 7153
• a: 8.6679 ± 0.0004 Å
• b: 21.1749 ± 0.0007 Å
• c: 24.2812 ± 0.0008 Å
• α: 90°
• β: 93.856 ± 0.001°
• γ: 90°
• Cell volume: 4446.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0811
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No