Information card for entry 7203418

Structure parameters

• Common name: Compound CS120
• Formula: C56 H119 Mo12 N42 Na O75 P8
• Calculated formula: C56 H58 Mo12 N42 Na O74 P8
• SMILES: [Mo]12345([Mo]678([O]9[Mo]%10%11([Mo]%12%13%14([O]%15[Mo]%16%17([Mo]([O]1P9%15=O)(=O)(O%16)(O3)([O]%17[Na]13([O]48)([O]%11%14)[O]4[Mo]89%11%14([Mo]%15%164([O]4[Mo]%17%18([Mo]%19%20([O]%21[Mo]%22%23([Mo]([O]8P4%21=O)(=O)(O%22)(O%11)([O]3%23)OP(=O)(O%14)=O)(=O)(O%19)OP(=O)(O%20)=O)(=O)(O%17)[O]1%18)(=O)(OP(=O)(O%15)=O)O%16)(=O)O9)=O)OP(=O)(O5)=O)(=O)(O%12)OP(=O)(O%13)=O)(=O)O%10)(=O)(OP(=O)(O6)=O)O7)(=O)O2)=O.Nc1ncccn1.Nc1ncccn1.Nc1ncccn1.Nc1ncccn1.Nc1ncccn1.Nc1ncccn1.Nc1ncccn1.O.O.O.O.O.O.O.Nc1ncccn1.Nc1ncccn1.Nc1ncccn1.Nc1ncccn1.Nc1ncccn1.Nc1ncccn1.Nc1ncccn1.O.O.O.O.O
• Title of publication: Influence of organic amines on the self-assembly of hybrid polyoxo-molybdenum(v) phosphate frameworks
• Authors of publication: Streb, Carsten; Long, De-Liang; Cronin, Leroy
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 629
• a: 16.9408 ± 0.0004 Å
• b: 17.8534 ± 0.0002 Å
• c: 26.8981 ± 0.0005 Å
• α: 95.992 ± 0.001°
• β: 90.013 ± 0.001°
• γ: 113.569 ± 0.001°
• Cell volume: 7408.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1025
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.2252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No