Information card for entry 4322383

Structure parameters

• Formula: C47 H67 N O3 S4 W
• Calculated formula: C47 H67 N O3 S4 W
• SMILES: [W]12(=O)([S](C)C(c3ccccc3)=C(S1)c1ccccc1)SC(=C(S2)c1ccccc1)c1ccccc1.[N+](CC)(CC)(CC)CC.O(C)C(C)(C)C.O(C(C)(C)C)C
• Title of publication: Synthesis and Reactivity Aspects of the Bis(dithiolene) Chalcogenide Series [WIVQ(S2C2R2)2]2- (Q = O, S, Se)
• Authors of publication: Christine A. Goddard; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 5389 - 5398
• a: 20.591 ± 0.004 Å
• b: 22.396 ± 0.005 Å
• c: 10.5719 ± 0.0015 Å
• α: 90°
• β: 102.155 ± 0.015°
• γ: 90°
• Cell volume: 4766 ± 1.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• 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: 0.0742
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections: 0.1059
• Weighted residual factors for significantly intense reflections: 0.0979
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No