Information card for entry 4077680

Structure parameters

• Formula: C13 H18 N3 O2 P W
• Calculated formula: C13 H18 N3 O2 P W
• SMILES: [WH]1234(C#[O])(C#[O])([cH]5[cH]1[cH]2[cH]3[cH]45)[P]12CN3CN(CN(C1)C3)C2
• 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: 11.92 ± 0.003 Å
• b: 6.642 ± 0.002 Å
• c: 18.845 ± 0.004 Å
• α: 90°
• β: 106.76 ± 0.03°
• γ: 90°
• Cell volume: 1428.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.081
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.329
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No