Information card for entry 7044738

Structure parameters

• Formula: C12 H38 Mo5 N4 O27 P2
• Calculated formula: C12 H10 Mo5 N4 O27 P2
• SMILES: [NH4+].[NH4+].O1[Mo]23(=O)(O[Mo]45(O[Mo]67(O[Mo]89([O](P(c%10ccccc%10)(=[O]2)[O]56)[Mo]1(=O)(=O)([O]=P(c1ccccc1)([O]34)[O]79)O8)(=O)=O)(=O)=O)(=O)=O)=O.O.O.O.[NH4+].[NH4+].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: 14.7833 ± 0.0009 Å
• b: 15.11 ± 0.001 Å
• c: 16.1736 ± 0.0009 Å
• α: 90°
• β: 95.081 ± 0.002°
• γ: 90°
• Cell volume: 3598.6 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No