Information card for entry 7009769

Structure parameters

• Formula: C31 H21 Mo2 O5.5
• Calculated formula: C31 H20 Mo2 O5.5
• SMILES: [Mo]123456([Mo]789%10%11([cH]%12[cH]%10[cH]9[cH]8[cH]7%12)([C]5(C(=O)C#Cc5ccccc5)=[C]6%11c5ccccc5)(C#[O])C#[O])([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O].O
• Title of publication: Coupling of co-ordinated acetylide ligands with and without CO on chalcogen-stabilised mixed-metal clusters. Synthesis and characterisation of [M2Fe3(L)2(CO)6(μ3-E)2{μ-CC(Ph)C(Ph)C}] and [M2Fe2(L)2(CO)4(μ3-E)2{μ-CC(Ph)(CO)C(Ph)C}] (L = η5-C5Me5 or η5-C5H5, M = Mo or W, E = S, Se or Te)
• Authors of publication: Mathur, Pradeep; Ahmed, Moawia O.; Dash, Aswini K.; Walawalkar, Mrinalini G.; Puranik, Vedavati G.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 2916
• a: 13.38 ± 0.05 Å
• b: 19.69 ± 0.05 Å
• c: 20.15 ± 0.05 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5309 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 221 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No