Information card for entry 7211990

Structure parameters

• Formula: C16 H90 Cd Mo12 N12 O70 P8
• Calculated formula: C16 H68 Cd Mo12 N12 O70 P8
• SMILES: C(C[NH2+]CC[NH3+])[NH3+].C(C[NH2+]CC[NH3+])[NH3+].O=P1([O-])O[Mo]2345(=O)O[Mo]678(=O)(O1)[O]1[Cd]9%10%11([O]2[Mo]2%125(O4)(=O)[O]4P(=O)([O]36)[O]3[Mo]571(OP(=O)(O[Mo]163(=O)([Mo]4(O2)(=O)([O]91)(O6)OP(=O)(O)O%12)O5)O)(=O)O8)[O]1[Mo]2345(=O)[Mo]671([O]1P8(=O)[O]9[Mo]%12%13%14([Mo](OP(=O)(O4)O)(=O)([O]28)(O3)(O%12)[O]%11%14)(O[Mo]239(O[Mo]12(=O)(O6)(OP(=O)(O)O7)[O]%103)(=O)OP(=O)([O-])O%13)=O)(=O)O5.O.O.O.O.C(C[NH2+]CC[NH3+])[NH3+].C(C[NH2+]CC[NH3+])[NH3+].O.O.O.O
• Title of publication: pH-dependent assembly of a series of inorganic‒organic hybrid molybdenum(v) phosphate
• Authors of publication: Zhang, Xiao; Yi, Zhihui; Zhao, Liyan; Chen, Qian; Wang, Xiaolin; Xu, Jiqing; Xia, Wujiong; Yang, Chao
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 595
• a: 13.2845 ± 0.0007 Å
• b: 22.1336 ± 0.0011 Å
• c: 16.6627 ± 0.0006 Å
• α: 90°
• β: 127.371 ± 0.003°
• γ: 90°
• Cell volume: 3893.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No