Information card for entry 7044740

Structure parameters

• Formula: C12 H22 Cs4 Mo5 O27 P2
• Calculated formula: C12 H10 Cs4 Mo5 O27 P2
• SMILES: O1[Mo]23([O]4P5(c6ccccc6)[O]6[Mo]71(=O)([O]2P1(c2ccccc2)[O]2[Mo]4(O3)(=O)(O[Mo]2([O]=5)(=O)(=O)O[Mo]6([O]=1)(O7)(=O)=O)=O)=O)(=O)=O.[Cs+].[Cs+].O.O.O.[Cs+].[Cs+].O.O.O
• Title of publication: Syntheses and characterization of phosphonates and diphosphonates of molybdenum, A4[(MoO3)5(O3PR)2]·xH2O, A2[Mo2O5(O3PR)2] and A2[Mo2O5(O3P-R-PO3)] (A = K, Rb, Cs, Tl, NH4)
• Authors of publication: Elias Jesu Packiam, D.; Vidyasagar, Kanamaluru
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• a: 10.4271 ± 0.0002 Å
• b: 10.4271 ± 0.0002 Å
• c: 34.2548 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3724.33 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No