Information card for entry 4319810

Structure parameters

• Formula: C31 H27 P S4 W
• Calculated formula: C31 H27 P S4 W
• SMILES: [W](SCc1ccccc1)(=S)(=S)[S-].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Syntheses, Structures, and Stabilities of [PPh4][WS3(SR)] (R = iBu, iPr, tBu, Benzyl, Allyl) and [PPh4][MoS3(StBu)]
• Authors of publication: Naomi L. Kruhlak; Meiping Wang; P. Michael Boorman; Masood Parvez; Robert McDonald
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3141 - 3148
• a: 16.2111 ± 0.0009 Å
• b: 11.008 ± 0.0006 Å
• c: 18.1339 ± 0.001 Å
• α: 90°
• β: 111.722 ± 0.001°
• γ: 90°
• Cell volume: 3006.2 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0879
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 0.819
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No