Information card for entry 7219953

Structure parameters

• Formula: C34 H78 Mo12 N16 Na2 O66 P4
• Calculated formula: C34 H58 Mo12 N16 Na2 O66 P4
• SMILES: [Mo]1234(=O)O[Mo]56([O]4=P4([O]7[Mo]89(O5)(=O)=[O][Na]5%10%11%12[O]=[Mo]7(O8)(=O)([O]=C(O9)C)O[Mo]78(=O)(=O)[O]=C(O[Mo](O3)(O7)([O]48)(=O)=[O][Na]3([O]=1)([OH2]5)([O]=[Mo]145(O[Mo]78(O[Mo]9%13(=O)(=[O]%10)OP(O8)(=O)CP8(=[O]7%13)[O]5[Mo](O1)(=O)(=[O]3)([O]=C(O4)C)O[Mo]13(=O)(=O)[O]=C(O[Mo](O9)(O1)([O]83)(=O)=[O]%11)C)(=O)=O)=O)[OH2]%12)C)CP(O2)(O6)=O)(=O)=O.[nH]1cc[nH+]c1.[nH]1cc[nH+]c1.c1c[nH]c[nH+]1.[nH]1c[nH+]cc1.O.O.O.O.[nH]1cc[nH+]c1.[nH]1cc[nH+]c1.c1c[nH]c[nH+]1.[nH]1c[nH+]cc1.O.O.O.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: 12.5484 ± 0.0009 Å
• b: 15.8024 ± 0.0012 Å
• c: 15.9316 ± 0.0011 Å
• α: 81.131 ± 0.001°
• β: 71.369 ± 0.001°
• γ: 74.868 ± 0.001°
• Cell volume: 2881.1 ± 0.4 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: 0.0443
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No