Information card for entry 7052410

Structure parameters

• Formula: C21 H58 Mo3 O11 P6
• Calculated formula: C21 H58 Mo3 O11 P6
• SMILES: [Mo]1([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)(OC2=[O][Mo]([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)(O2)(O[Mo](=O)(=O)O1)C#[O])([OH2])C#[O].O
• Title of publication: Novel carbon dioxide and carbonyl carbonate complexes of molybdenum. The X-ray structures of trans-[Mo(CO2)2{HN(CH2CH2PMe2)2}(PMe3)] and [Mo3(µ2-CO3)(µ2-O)2(O)2(CO)2(H2O)(PMe3)6]·H2O
• Authors of publication: Leopoldo Contreras; Margarita Paneque; Murielle Sellin; Ernesto Carmona; Pedro J. Pérez; Enrique Gutiérrez-Puebla; Angeles Monge; Caridad Ruiz
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 1
• Pages of publication: 109
• a: 9.7692 ± 0.001 Å
• b: 16.3332 ± 0.001 Å
• c: 24.6818 ± 0.001 Å
• α: 90°
• β: 98.993 ± 0.01°
• γ: 90°
• Cell volume: 3889.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No