Information card for entry 7123433

Structure parameters

• Formula: C40 H188 Mn12 N14 Na8 O192 P8 W38
• Calculated formula: C38 H126 Mn12 N13 O186.75 P8 W38
• SMILES: C1CCCP23=[O][Mn]456O[Mn]78([O]=[W]9%10(=O)(=[O]4)O[W]4%11%12(O[W]%13%14(=O)([O]%15=P%16%17[O]%10%11[W]%10(O9)(O4)(=O)O[W]49(=[O]5)(=O)O[W]5(=[O]6)(=O)(O[W]%15(O[W]6(O5)(O[W]5([O]%17[W](O%13)(O%12)(O5)(O6)=O)(O%10)(O9)=O)=O)(O%14)(=O)=[O]8)[O]%164)=[O]7)=O)OP41=[O][Mn]1567[O]8=P9%10[O]%11[W]%12%13%14(O[W]%15%16%17(O[W]%18%19(O[W]%20(O%13)(O[W]%13%11(O%12)(=O)O[W]%11(=O)(O[W](=O)(O[W](O%11)(O9)(O%17)(O%14)=O)(O[W](O%15)(O%18)(=O)=[O]5)=[O]1)=[O][Mn]158([O]=%13)[O]8[Mn]9([O]=%20)([O]=%19)[O]7[Mn]8([O]61)([O]=C(C)O5)(O4)OP1(=[O][Mn]456[O]=[W]78%11(O[W]%12%13%14(=O)O[W]%15%17%18(O[W]%19%20(O[W]%21%22%23(=O)[O]%24P(=[O]%25[W]%26(O%13)(O[W]%13(O%17)(O[W]%24(O%15)(O%22)(=O)=[O][Mn]([O]=%23)(O6)([O]=[W]%25(O%13)(O%26)(=[O]5)=O)OP5(=[O][Mn]6%13%15[O]%17[Mn]%22%23(O3)[O]3[Mn]%24%25%26([O]=[W]%27%28%29([O]%30[W]%31%32(O%29)(O[W](=[O]%22)(O[W]%22(=[O]%23)(O[W]%23%29(=[O]6)([O]6[W](O%22)(O%29)(O[W]%22%29([O]([W](O%23)(O%22)(=O)(O[W](O%28)(=O)(O%29)=[O]%25)=[O]%13)P%306=[O]%24)(O%31)=O)(O%32)=O)=O)=O)(=O)O%27)=O)=O)[O]%15[Mn]%173(O2)([O]=C(C)O%26)O5)CCCC1)=O)(=O)O%11)([O]%14%18%20)[O]7[W](O%19)(O8)(=O)(O%21)=[O]4)(=O)O%12)=O)=O)O9)=O)(=O)[O]%10%16)=O)=O.O.O.O.C[NH2+]C.C[NH2+]C.C[NH2+]C.C[NH2+]C.C[NH2+]C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.O.O.O.O.O.O.O.O.C[NH2+]C.C[NH2+]C.C[NH2+]C.C[NH2+]C.O.O.O.O.O.O.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: 23.6193 ± 0.0006 Å
• b: 46.4612 ± 0.0007 Å
• c: 24.2477 ± 0.0011 Å
• α: 90°
• β: 114.241 ± 0.004°
• γ: 90°
• Cell volume: 24262.8 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2114
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.2123
• Weighted residual factors for all reflections included in the refinement: 0.2673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No