Information card for entry 4322567

Structure parameters

• Formula: C20 H13 N3 O3 S W
• Calculated formula: C20 H13 N3 O3 S W
• SMILES: [W]1(Sc2ccccc2)([n]2cccc3c2c2[n]1cccc2cc3)(N=O)(C#[O])C#[O]
• Title of publication: Reaction of .NO Thiolate and Thiol Complexes: Elimination of PhSNO from W(phen)(CO)2(SPh)2, CO from W(phen)(CO)2((-S)2Arene), and HNO from W(phen)(CO)3(RSH)
• Authors of publication: Kenneth B. Capps; Andreas Bauer; Khalil A. Abboud; Carl D. Hoff
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 6212 - 6217
• a: 14.2099 ± 0.0007 Å
• b: 13.8261 ± 0.0007 Å
• c: 18.9295 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3719 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections included in the refinement: 0.0381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No