Information card for entry 7002788

Structure parameters

• Formula: C36 H37 B F6 N6 O P S W
• Calculated formula: C36 H37 B F6 N6 O P S W
• SMILES: [W]123(C(=C1c1ccccc1)c1ccccc1)(C#[O])(Sc1ccccc1)[n]1n([BH](n4[n]2c(cc4C)C)n2[n]3c(cc2C)C)c(C)cc1C.[P](F)(F)(F)(F)(F)[F-]
• 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: 10.644 ± 0.0012 Å
• b: 11.582 ± 0.0013 Å
• c: 15.6038 ± 0.0018 Å
• α: 81.893 ± 0.002°
• β: 81.176 ± 0.002°
• γ: 83.879 ± 0.002°
• Cell volume: 1874.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No