Information card for entry 4077919

Structure parameters

• Formula: C39 H54 Cl Mo2 O6 P
• Calculated formula: C39 H54 Cl Mo2 O6 P
• SMILES: [Mo]123456789%10([P]%11([Mo]%12%13%14%15%16(Cl)(C#[O])([C]%11(=[CH]%12C(=O)OC)C(=O)OC)[cH]%11[cH]%13[cH]%14[cH]%15[cH]%16%11)[c]%111[cH]2[cH]3[cH]4[cH]5%11)[c]1([cH]6[c]7([cH]8[c]9([cH]%101)C(C)(C)C)C(C)(C)C)C(C)(C)C.O1CCCC1
• Title of publication: Reactivity of the Phosphinidene-Bridged Complexes [Mo2Cp(μ-κ1:κ1,η5-PC5H4)(η6-1,3,5-C6H3tBu3)(CO)2] and [Mo2Cp2(μ-PH)(η6-1,3,5-C6H3tBu3)(CO)2] toward Alkynes: Multicomponent Reactions in the Presence of Ligands
• Authors of publication: Alvarez, M. Angeles; Amor, Inmaculada; García, M. Esther; García-Vivó, Daniel; Ruiz, Miguel A.; Suárez, Jaime
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2749
• a: 9.5448 ± 0.0004 Å
• b: 16.426 ± 0.0009 Å
• c: 25.1954 ± 0.0013 Å
• α: 90°
• β: 88.649 ± 0.004°
• γ: 90°
• Cell volume: 3949.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.1488
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No