Information card for entry 7002781

Structure parameters

• Formula: C21 H18 Mo O S
• Calculated formula: C21 H18 Mo O S
• SMILES: [Mo]12345([C](#[C]1c1ccccc1)c1ccccc1)(C#[O])(SC)[cH]1[cH]2[cH]3[cH]5[cH]41
• 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: 10.424 ± 0.003 Å
• b: 7.8081 ± 0.0018 Å
• c: 10.812 ± 0.002 Å
• α: 90°
• β: 93.774 ± 0.018°
• γ: 90°
• Cell volume: 878.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No