Information card for entry 7206332

Structure parameters

• Formula: C16 H90 Mn Mo12 N12 O70 P8
• Calculated formula: C16 H90 Mn Mo12 N12 O70 P8
• SMILES: C([NH3+])C[NH2+]CC[NH3+].C(C[NH3+])[NH2+]CC[NH3+].[O]12[Mo]3456([OH][Mo]789(OP(=O)(O3)O)([O]5P3(=O)[O]5[Mo]%10%11%12%13([O]([Mn]%14%151([O]1[Mo]%16%17%18%19([OH][Mo]%20%21%22([O]%16P%16(=O)[O]%23[Mo]%24%25%26([O]%14[Mo]%14%27%25(O%24)([OH][Mo]1%17(O%18)(=O)([O]%16%14)OP(=O)(O%27)O)=O)([OH][Mo]%20%23(OP(=O)(O%26)O)([O]%15%21)(O%22)=O)=O)(=O)OP(=O)(O%19)=O)=O)[O]8[Mo]75([OH]%10)(=O)(OP(=O)(O%13)=O)O9)[Mo]15%11([OH][Mo]26(O4)([O]31)(=O)OP(=O)(O5)O)(O%12)=O)=O)=O)=O.O.O.O.O.C(C[NH2+]CC[NH3+])[NH3+].C(C[NH3+])[NH2+]CC[NH3+].O.O.O.O
• Title of publication: Effects of organoamine template and transition metal coordination mode on the self-assembly of reduced polyoxomolybdenum phosphate
• Authors of publication: Yan, Dawei; Fu, Jie; Zheng, Lei; Zhang, Zhibin; Xu, Yan; Zhu, Xiaolei; Zhu, Dunru
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 5133
• a: 13.2131 ± 0.0008 Å
• b: 22.1308 ± 0.0013 Å
• c: 13.6152 ± 0.0008 Å
• α: 90°
• β: 103.464 ± 0.001°
• γ: 90°
• Cell volume: 3871.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No