Information card for entry 4077679

Structure parameters

• Formula: C9 H6 O5 W
• Calculated formula: C9 H5 O5 W
• SMILES: [W]1234(C#[O])(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[c]45C(=O)O
• Title of publication: Water-Soluble Tungsten Hydrides: Synthesis, Structures, and Reactions of (C5H4CO2H)(CO)3WH and Related Complexes
• Authors of publication: Shafiq, Faisal; Szalda, David J.; Creutz, Carol; Bullock, R. Morris
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 824
• a: 7.648 ± 0.002 Å
• b: 10.888 ± 0.003 Å
• c: 12.64 ± 0.004 Å
• α: 90 ± 0.02°
• β: 102.97 ± 0.02°
• γ: 90 ± 0.02°
• Cell volume: 1025.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.0744
• Goodness-of-fit parameter for all reflections: 0.988
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No