Information card for entry 1569836

Structure parameters

• Formula: C65 H123 Mo9 N4 O37 P3
• Calculated formula: C65 H123 Mo9 N4 O37 P3
• SMILES: [Mo]1234(OP(=O)(O[Mo]56([O]1=P17[O]8[Mo]9%10(OP(=O)(O[Mo]%118(O9)(O[Mo]89(=O)([O]1[Mo](=O)(O8)(O3)(O[Mo]13([O]87[Mo](O6)(O%10)(O1)(O[Mo]8(O%11)(O9)(O3)=O)=O)(O4)=O)=O)=O)=O)c1ccccc1)(O5)=O)(O2)=O)c1ccccc1)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.n1ccccc1.O
• 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: 27.5817 ± 0.0004 Å
• b: 21.2628 ± 0.0003 Å
• c: 17.231 ± 0.0003 Å
• α: 90°
• β: 105.719 ± 0.0018°
• γ: 90°
• Cell volume: 9727.4 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No