Information card for entry 7002787

Structure parameters

• Formula: C36 H37 B N6 O S W
• Calculated formula: C36 H37 B N6 O S W
• SMILES: [W]123(Sc4ccccc4)([n]4n(c(C)cc4C)[BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)([C](#[C]3c1ccccc1)c1ccccc1)C#[O]
• 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: 24.431 ± 0.005 Å
• b: 10.4601 ± 0.0016 Å
• c: 39.276 ± 0.006 Å
• α: 90°
• β: 127.619 ± 0.01°
• γ: 90°
• Cell volume: 7950 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1514
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No