Information card for entry 1569835

Structure parameters

• Formula: C66 H126 Cu Mo9 N5 O39 P3
• Calculated formula: C66 H126 Cu Mo9 N5 O39 P3
• SMILES: [Mo]1234([O]=P5(O[Cu](OP6(=[O][Mo]789([O]%10[Mo]%11(O6)(O8)(O[Mo]68(=O)([O]%12[Mo](=O)(O6)(O3)(O[Mo]36([O]%13%14[Mo](O[Mo](O5)([O]1=P%10%12%14)(O2)(O7)=O)(O9)(O3)(O[Mo]%13(O%11)(O8)(O6)=O)=O)(O4)=O)=O)=O)=O)=O)c1ccccc1)([n]1ccccc1)=O)c1ccccc1)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O=N(=O)C
• Title of publication: Molecular hybrids of trivacant lacunary polyoxomolybdate and multidentate organic ligands.
• Authors of publication: Jimbo, Atsuhiro; Li, Chifeng; Yonesato, Kentaro; Ushiyama, Tomoki; Yamaguchi, Kazuya; Suzuki, Kosuke
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 37
• Pages of publication: 10280 - 10284
• a: 27.4763 ± 0.0004 Å
• b: 21.2915 ± 0.0003 Å
• c: 17.3843 ± 0.0003 Å
• α: 90°
• β: 105.576 ± 0.0015°
• γ: 90°
• Cell volume: 9796.5 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No