Information card for entry 7220100

Structure parameters

• Formula: C71.5 H107 Mn2 Mo24 N11 Na3 O131 P16
• Calculated formula: C71.5 H88 Mn2 Mo24 N11 Na3 O131 P16
• SMILES: c1cc(ccn1)CCCc1cc[nH+]cc1.[Na+].O.[Mo]1234(=O)O[Mo]567(=O)OP(=O)(O[Mo]89(=O)([O]%10[Mn]%11%12([O]%13[Mo]%14%15%16(O[Mo]%17%18([O]%11[Mo]%11%19(O[Mo]%20%21([O]%19P(=[O]%19[Mo]%22([O]%12%20)(O[Mo]%13%19(OP(O%22)(O)=O)(O%16)=O)(O%21)=O)([O]%14%18)O)(=O)OP(O%11)(O)=O)(O%17)=O)(=O)OP(=O)(O)O%15)=O)([O]25)[O]2[Mo]5(=O)(OP(=O)(O)O1)(O[Mo]1%112(OP(O[Mo]%10(=O)([O]1P(=[O]45)(O)[O]78)(O9)O%11)(=O)O)=O)O3)O6)O.[nH+]1ccc(cc1)CCCc1cc[nH+]cc1.O.O.O.c1cc(ccn1)CCCc1cc[nH+]cc1.O.c1cc(ccn1)CCCc1cc[nH+]cc1.[Na+].O.[Mo]1234(=O)O[Mo]567(=O)OP(=O)(O[Mo]89(=O)([O]%10[Mn]%11%12([O]%13[Mo]%14%15%16(O[Mo]%17%18([O]%11[Mo]%11%19(O[Mo]%20%21([O]%19P(=[O]%19[Mo]%22([O]%12%20)(O[Mo]%13%19(OP(O%22)(O)=O)(O%16)=O)(O%21)=O)([O]%14%18)O)(=O)OP(O%11)(O)=O)(O%17)=O)(=O)OP(=O)(O)O%15)=O)([O]25)[O]2[Mo]5(=O)(OP(=O)(O)O1)(O[Mo]1%112(OP(O[Mo]%10(=O)([O]1P(=[O]45)(O)[O]78)(O9)O%11)(=O)O)=O)O3)O6)O.[nH+]1ccc(cc1)CCCc1cc[nH+]cc1.O.O.O.c1cc(ccn1)CCCc1cc[nH+]cc1.O.[Na+]
• Title of publication: Manganese-Phosphomolybdate Molecular Catalyst for Electron Transfer Reaction of Ferricyanide to Ferrocyanide
• Authors of publication: Gong, Kaining; Liu, Yunping; Han, Zhangang
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 23.0522 ± 0.0011 Å
• b: 15.757 ± 0.0007 Å
• c: 23.8647 ± 0.0011 Å
• α: 90°
• β: 90.917 ± 0.001°
• γ: 90°
• Cell volume: 8667.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• 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: 0.059
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No