Information card for entry 7002786

Structure parameters

• Formula: C31 H35 B N6 O S W
• Calculated formula: C31 H35 B N6 O S W
• SMILES: [W]123(C(=C1c1ccccc1)c1ccccc1)(C#[O])(SC)[n]1n([BH](n4[n]3c(cc4C)C)n3[n]2c(cc3C)C)c(C)cc1C
• Title of publication: Thiolates vs. halides as π-donors: the redox-active alkyne complexes [M(SR)L(η-R′CCR′)L′] {M = Mo or W, L = CO or P(OMe)3, L′ = η-C5H5 and Tp′}
• Authors of publication: Adams, Christopher J.; Baber, Angharad; Boonyuen, Supakorn; Connelly, Neil G.; Diosdado, Beatriz E.; Kantacha, Anob; Orpen, A. Guy; Patrón, Elena
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 44
• Pages of publication: 9746 - 9758
• a: 16.1775 ± 0.0012 Å
• b: 11.5422 ± 0.0009 Å
• c: 16.3575 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3054.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No