Information card for entry 7244632

Structure parameters

• Formula: C27 H66 Cu Mo24 N12 O90 P2
• Calculated formula: C27 H66 Cu Mo24 N12 O90 P2
• SMILES: [Mo]1234(O[Mo]567(O[Mo]89%10(O[Mo]%11%12%13(O[Mo]%14%15%16(O[Mo]%17%18%19(O[Mo]%20(O1)(O5)(O[Mo]15(O[Mo]%21(O[Mo](O%14)(O1)(O%11)([O]%12%16=P([O]14[Mo](O[Mo]1(O2)(O%15)(O%18)=O)(=O)(O3)(O%13)O8)([O]%19%205)[O]79%21)=O)(O6)(O%10)=O)(O%17)=O)=O)=O)=O)=O)=O)=O)=O.[Mo]1234(O[Mo]567(O[Mo]89%10(O[Mo]%11%12(O[Mo]%13%14(O[Mo]%15%16(O[Mo]%17%18%19(O[Mo]%20(O[Mo]%21%22(O[Mo]%23%24(O[Mo](O1)(O6)(O%21)([O]37=P([O]%10%24[Mo](O%17)(O%15)(O%23)(O8)=O)([O]%12%14%16)[O]%19%20%22)=O)(O9)=O)(O%18)=O)(O2)(O%13)=O)=O)(O%11)=O)(O4)=O)(O5)=O)=O)=O)=O.[Cu]([OH2])([n]1[nH+]cn(CCC[NH+]2CCOCC2)c1)([n]1ncn(c1)CCC[NH+]1CCOCC1)([OH2])[OH2].O.O1CC[NH+](CC1)CCCn1cnnc1.O.O.O
• Title of publication: Four POM-based complexes modified by multi-nuclear clusters: structures, photocatalytic, supercapacitor and chromogenic properties
• Authors of publication: Ma, Shufang; Ying, Jun; Zhang, Yanping; Tian, Aixiang
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 14.7092 ± 0.0004 Å
• b: 22.2121 ± 0.0006 Å
• c: 30.2861 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9895.1 ± 0.5 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No