Information card for entry 7123434

Structure parameters

• Formula: C54 H248 Mn12 N20 Na2 O196 P8 W38
• Calculated formula: C28 H82 Mn12 N7 Na0.5 O186 P8 W38
• SMILES: C1CCCCP23=[O][Mn]456[O]=[W]789([O]%10P%11%12=[O]%13[W]%14%15(=O)(O7)=[O][Mn]7([O]=[W]%16%13(O%14)(=O)O[W]%13%14(O[W](O[W]%17(O%13)(=O)(O[W]%10(O8)(=[O]4)(=O)O[W]48(=O)(O[W]%10(=O)(O[W](=O)(O4)(O9)(O%15)[O]%118%10)(O%16)O%14)O%17)O%12)(=[O]5)(=[O]7)=O)=O)(O6)[O]=P41O[Mn]1567[O]8[Mn]9%10([O]=[W]%11%12(O[W]%13%14%15(=O)O[W]%16%17%18(=O)O[W]%19%20(=O)(O%13)O[W]%13(O%12)(=O)(O[W]%12(O%19)(=O)O[W]%19%21(O%16)(=O)O[W]%16(O%17)(=O)O[W]%17(O%14)(=O)(O%11)[O]%15P([O]%18%19)([O]%20%13)=[O][Mn]([O]=%21)([O]=%12)([O]1%10)([O]5[Mn]8([O]=%16)([O]=%17)O4)OC(=[O]6)C)=[O]9)=O)OP1(=[O]7)CCCCCP4(=[O][Mn]5678[O]9%10P%11%12=[O]%13[W]%14%15%16(=O)O[W]%17%18%19(=O)O[W]%20%21(=O)(O%14)O[W]%14%22%23(O[W]%24(O%20)(O[W]%20(O%17)(O[W](O%18)(=O)(O[W](O%15)(O[W]%13(O%16)(O%14)(=O)=[O][Mn]%13%149([O]=%23)[O]7[Mn]7([O]=C(C)O%14)(O4)(O2)[O]%13[Mn]%10(O3)([O]=%24)([O]=%20)[O]87)(=O)=[O]6)=[O]5)(=O)[O]%11%19)(=O)[O]%12%21%22)=O)O[Mn]234[O]=[W]567(O[W]8(O[W]9%10(=O)O[W]%11%12(=O)(O[W]%13%14(=O)(O9)O[W]9%15%16(OP(=[O]6)([O]%12%14)[O]6%12[W]%14(O%11)(O[W]6(O%13)(O%15)(=O)O[W]%12(O%14)(=[O]3)(=[O][Mn]([O]=%16)([O]=[W](=O)(O%10)(O9)O8)(O4)O1)=O)(=O)O7)=O)O5)(=O)=[O]2)=O)=O.C[NH2+]C.C[NH2+]C.C[NH2+]C.O.O.O.O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.C[NH2+]C.C[NH2+]C.C[NH2+]C.[NH2+](C)C.O.O.O.O
• Title of publication: Chain length effect in the functionalization of polyoxometalates with α,ω-alkyldiphosphonates
• Authors of publication: Liu, Zhiwei; Wang, Wei; Tang, Jinkui; Li, Weiqi; Yin, Weiye; Fang, Xikui
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 38.5337 ± 0.0005 Å
• b: 27.5478 ± 0.0004 Å
• c: 47.9165 ± 0.0012 Å
• α: 90°
• β: 95.5062 ± 0.0016°
• γ: 90°
• Cell volume: 50629.6 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2106
• Residual factor for significantly intense reflections: 0.1356
• Weighted residual factors for significantly intense reflections: 0.2412
• Weighted residual factors for all reflections included in the refinement: 0.2769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No