Information card for entry 4322386

Structure parameters

• Formula: C56 H53.5 N1.5 S6 W
• Calculated formula: C56 H53.5 N1.5 S6 W
• SMILES: [W]123(SC(=C(S1)c1ccccc1)c1ccccc1)(SC(=C(S2)c1ccccc1)c1ccccc1)SC(=C(S3)c1ccccc1)c1ccccc1.[N+](Cc1ccccc1)(CC)(CC)CC.N#CC
• 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: 19.58 ± 0.004 Å
• b: 23.655 ± 0.006 Å
• c: 21.797 ± 0.006 Å
• α: 90°
• β: 91.964 ± 0.01°
• γ: 90°
• Cell volume: 10090 ± 4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• 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: 0.0534
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No