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Information card for entry 7112649
Preview
Coordinates | 7112649.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C260 H316 N12 Ni20 O132 S24 |
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Calculated formula | C260 H284 N12 Ni20 O132 S24 |
SMILES | c12c3cc(C(C)(C)C)cc1S1(=O)c4c5[O]6[Ni]789([O]=1)[O]1%10[Ni]%11%12%136[O]=S(=O)(c5cc(c4)C(C)(C)C)c4c5[O]%11[Ni]6%11%14%10[O]%10[Ni]1%15([O]29)([O]=S3(=O)c2c%10c(S(=[O]6)(=O)c5cc(c4)C(C)(C)C)cc(c2)C(C)(C)C)[O]=C(O%14)c2cc(cc(S(=O)(=O)[O-])c2)C2=[O][Ni]3456[O]9[Ni]%10%14%16%17[O]%18[Ni]%19%20%21([O]4%10[Ni]4%10(O2)([O]=C(O%19)c2cc(cc(S(=O)(=O)[O-])c2)C(=[O]8)O%15)[O]%20c2c8S(=[O]%21)(=O)c%15c%18c(cc(c%15)C(C)(C)C)S(=[O]%14)(=O)c%14c9c(cc(c%14)C(C)(C)C)S(=[O]3)(=O)c3c([O]6%10)c(cc(c3)C(C)(C)C)S(=[O]4)(=O)c2cc(c8)C(C)(C)C)[O]=C(O%16)c2cc(S(=O)(=O)[O-])cc(c2)C2=[O][Ni]3468[O]9%10[Ni]%14%15%16([O]=C(O8)c8cc(S(=O)(=O)[O-])cc(c8)C(=[O]5)O%17)[O]4c4c5S(=[O]%14)(=O)c8c%14c(cc(c8)C(C)(C)C)S8(=O)=[O][Ni]%17%18%10([O]%15%14)[O]%10c%14c(cc(cc8%14)C(C)(C)C)S8(=O)=[O][Ni]9%10(O2)([O]6c2c(S(=[O]3)(=O)c4cc(c5)C(C)(C)C)cc(cc82)C(C)(C)C)[O]=C(O%17)c2cc(cc(S(=O)(=O)[O-])c2)C2=[O][Ni]3456[O]8[Ni]9%10%14([O]=C(O4)c4cc(S(=O)(=O)[O-])cc(c4)C(=[O]7)O%12)[O]4[Ni]7%12%15([O]=C(O%14)c%14cc(S(=O)(=O)[O-])cc(c%14)C(=[O]%13)O%11)[O]59[Ni]59(O2)([O]=C(O%15)c2cc(cc(S(=O)(=O)[O-])c2)C(=[O]%16)O%18)[O]%12c2c%11S(=[O]7)(=O)c7c4c(cc(c7)C(C)(C)C)S(=[O]%10)(=O)c4c8c(cc(c4)C(C)(C)C)S(=[O]6)(=O)c4c([O]35)c(cc(c4)C(C)(C)C)S(=[O]9)(=O)c2cc(c%11)C(C)(C)C.N(C=[O][Ni]([O]=CN(C)C)([O]=CN(C)C)([OH2])([OH2])[OH2])(C)C.N(C=[O][Ni]([O]=CN(C)C)([O]=CN(C)C)([OH2])([OH2])[OH2])(C)C.N(C=[O][Ni]([O]=CN(C)C)([O]=CN(C)C)([OH2])([OH2])[OH2])(C)C.N(C=[O][Ni]([O]=CN(C)C)([O]=CN(C)C)([OH2])([OH2])[OH2])(C)C |
Title of publication | Modulating guest binding in sulfonylcalixarene-based metal-organic supercontainers |
Authors of publication | Feng-Rong Dai; Dustin C. Becht; Zhenqiang Wang |
Journal of publication | Chem.Commun. |
Year of publication | 2014 |
Journal volume | 50 |
Pages of publication | 5385 |
a | 21.147 ± 0.004 Å |
b | 26.432 ± 0.005 Å |
c | 28.226 ± 0.005 Å |
α | 107.25 ± 0.002° |
β | 97.364 ± 0.002° |
γ | 92.921 ± 0.002° |
Cell volume | 14877 ± 5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.2202 |
Residual factor for significantly intense reflections | 0.1972 |
Weighted residual factors for significantly intense reflections | 0.5824 |
Weighted residual factors for all reflections included in the refinement | 0.6248 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.253 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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