Information card for entry 7205774

Structure parameters

• Formula: C42 H42 Cu3 Mo12 N12 O40 P
• Calculated formula: C42 H42 Cu3 Mo12 N12 O40 P
• SMILES: [Mo]1234([O]56[Mo]78(O3)(O[Mo]39%10([O]%11%12[Mo]%13(O[Mo]%14%11(O3)(O[Mo]3%11%15(O[Mo]%16([O]%17%11[Mo]%11(O%15)(O%16)(O[Mo]%15%16(O[Mo]%18(O3)([O]%15([Mo](O9)(O%18)(O%16)([O])O8)=P6%12%17)(O%14)=O)(O[Mo]5(O4)(O7)(=O)O%11)=O)=O)(O2)(O%13)=O)=O)=O)(O1)(=O)O%10)=O)=O)=O.[Cu]1[n]2cccn2Cc2ccc(cc2)Cn2ccc[n]2[Cu][n]2cccn2Cc2ccc(cc2)Cn2ccc[n]2[Cu][n]2cccn2Cc2ccc(cc2)Cn2ccc[n]12
• Title of publication: Polyoxometalate charge directed coordination assemblies: Macrocycles and polymer chains
• Authors of publication: Hou, Guangfeng; Bi, Lihua; Li, Bao; Wang, Bin; Wu, Lixin
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 3526
• a: 19.675 ± 0.002 Å
• b: 36.612 ± 0.0013 Å
• c: 27.69 ± 0.003 Å
• α: 90°
• β: 134.453 ± 0.019°
• γ: 90°
• Cell volume: 14238 ± 5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0789
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No