Information card for entry 1569837

Structure parameters

• Formula: C120 H267 Mo18 N10 O72 P6
• Calculated formula: C120 H267 Mo18 N10 O72 P6
• SMILES: [Mo]1234(OP5(=O)O[Mo]67([O]1=P18[O]9[Mo]%10%11(OP(=O)(O[Mo]%129(O%10)(O[Mo]9%10(=O)([O]1[Mo](=O)(O6)(O9)(O[Mo]16([O]98[Mo](O%11)(O4)(O[Mo]9(O%12)(O%10)(O6)=O)(O1)=O)(O7)=O)=O)=O)=O)CN(C5)CCN1CP4(=O)O[Mo]567([O]8[Mo]9(O4)(O5)(O[Mo]45%10(OP(=O)(O[Mo]%11%12([O]4=P48[O]8[Mo]%13(=O)(O[Mo]8(=O)(O%11)(O[Mo]8%11([O]%144[Mo](O9)(O%10)(O[Mo]%14(O7)(O%13)(O%11)=O)(O8)=O)(O%12)=O)=O)(O6)=O)(O5)=O)C1)=O)=O)=O)(O2)=O)(O3)=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC
• 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: 14.2945 ± 0.0002 Å
• b: 24.5625 ± 0.0004 Å
• c: 29.1153 ± 0.0005 Å
• α: 111.653 ± 0.0015°
• β: 98.3822 ± 0.0014°
• γ: 95.1863 ± 0.0013°
• Cell volume: 9283.5 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1524
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.2217
• 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