Information card for entry 7002784

Structure parameters

• Formula: C18 H25 Mo O3 P S
• Calculated formula: C18 H25 Mo O3 P S
• SMILES: [Mo]12345([C](#[C]1C)C)(Sc1ccccc1)([cH]1[cH]2[cH]3[cH]4[cH]51)[P](OC)(OC)OC
• 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: 7.4174 ± 0.0015 Å
• b: 12.505 ± 0.003 Å
• c: 20.942 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1942.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No