Information card for entry 2211861

Structure parameters

• Chemical name: Propane-1,3-diylbis(triphenylphosphonium) (oxalato)oxodiperoxomolybdate(VI) monohydrate
• Formula: C41 H38 Mo O10 P2
• Calculated formula: C41 H38 Mo O10 P2
• SMILES: [Mo]123(OC(=O)C(O1)=O)(OO2)(OO3)=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O
• Title of publication: Propane-1,3-diylbis(triphenylphosphonium) (oxalato)oxodiperoxomolybdate(VI) monohydrate
• Authors of publication: Xian-Ying Shi; Jun-Fa Wei; Xi-Ru Zhang; Jing Cao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: m227 - m229
• a: 10.9385 ± 0.0008 Å
• b: 15.6425 ± 0.0012 Å
• c: 11.81 ± 0.0009 Å
• α: 90°
• β: 109.04 ± 0.001°
• γ: 90°
• Cell volume: 1910.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0714
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes