Information card for entry 7219954

Structure parameters

• Formula: C32 H84 Mo16 N16 Na4 O86 P4
• Calculated formula: C32 H48 Mo16 N16 Na4 O86 P4
• SMILES: [Mo]123(=O)(=O)[O]4P56CP78=[O]3[Mo](O1)(=O)(=O)(O[Mo]1(=O)(=O)(O[Mo]([O]71)(=O)(=O)(=O)O[Mo]13(=O)(=O)O[Mo]7([O]2[Na]294([O]7C(CC4=[O]9[Mo]7(O6)(=O)(=[O]2)O[Mo]26(=[O][Na]([O]42)([OH2])([OH2])([OH2])[OH2])(=O)[O]2[Mo]49%10([O]=P%11%12CP%13%14=[O]%15[Mo]%16%17(=O)(=O)[O]%11[Na]%11%18([O]%17[Mo]%17%19(O[Mo](O[Mo]%20(O[Mo](O[Mo]%15(O%16)(=O)(=O)O%12)(=O)(=O)([O]%13%20)=O)(=O)(=O)=O)(=O)(=O)([O]%14%17)[O]=C(CC([O]9%18)=[O]9[Mo]2(O%10)(=[O][Na]9([OH2])([OH2])([OH2])[OH2])(=O)[O]76)[O]%11%19)(=O)=O)([O]=4)([OH2])[OH2])=O)=[O]3)([OH2])[OH2])([O]81)(=O)=O)=O)[O]=5.c1[nH]cc[nH+]1.c1[nH]cc[nH+]1.c1[nH]cc[nH+]1.c1[nH]cc[nH+]1.O.c1[nH]cc[nH+]1.c1[nH]cc[nH+]1.c1[nH]cc[nH+]1.c1[nH]cc[nH+]1.O
• Title of publication: Controlled Assembly of Carboxylate Hybrid Based on [(O3PCH2PO3)Mo6O22]12− Polyanion
• Authors of publication: Sun, Xiaopeng; Yang, Donghui; Wang, Gaigai; Liang, Zhijie; Ma, Pengtao; Wang, Jingping; Niu, Jingyang
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 12.5891 ± 0.0009 Å
• b: 14.2538 ± 0.001 Å
• c: 14.8335 ± 0.001 Å
• α: 84.525 ± 0.001°
• β: 83.87 ± 0.001°
• γ: 80.497 ± 0.001°
• Cell volume: 2602 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No