Information card for entry 4310268

Structure parameters

• Common name: (ButCOO)2W(PMe3)3H2
• Formula: C19 H47 O4 P3 W
• Calculated formula: C19 H47 O4 P3 W
• SMILES: [WH2]1([O]=C(O1)C(C)(C)C)(OC(=O)C(C)(C)C)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C
• Title of publication: Synthesis and Structural Characterization of M(PMe3)3(O2CR)2(OH2)H2 (M = Mo, W): Aqua-Hydride Complexes of Molybdenum and Tungsten
• Authors of publication: Guang Zhu; Gerard Parkin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9637 - 9639
• a: 11.0303 ± 0.0009 Å
• b: 16.4864 ± 0.0013 Å
• c: 15.3533 ± 0.0012 Å
• α: 90°
• β: 92.425 ± 0.002°
• γ: 90°
• Cell volume: 2789.5 ± 0.4 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 5
• 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: 0.029
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No