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Information card for entry 4126067
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4126067.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C113 H99 N15 O32 Zn4 |
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Calculated formula | C104 H76 N12 O28 Zn4 |
SMILES | c1ccc[n]2c1c1ccn3Cc4c5OCOc6c7Cn8ccc9c%10cccc[n]%10[Zn]%10%11%12([O]=C(O%10)c%10cc(C%13=[O][Zn]%142([n]13)(O%13)[O]=C(O%14)c1cc(C2=[O][Zn]3%13%14([n]%15ccccc%15c%15ccn(Cc%16c%17OCOc4c4cc5C(c6cc5c7OCOc6c(Cn7ccc%18c%19cccc[n]%19[Zn]%19%20([n]7%18)(OC(=[O]%19)c7cc(cc(O)c7)C(=[O]%13)O%14)[O]=C(O%20)c7cc(C(=[O]%11)O%12)cc(O)c7)c7OCOc%16c(cc%17C4C)C(c7cc6C5C)C)C)[n]3%15)O2)cc(O)c1)cc(O)c%10)[n]89 |
Title of publication | Versatile Assembly of Metal-Coordinated Calix[4]resorcinarene Cavitands and Cages through Ancillary Linker Tuning. |
Authors of publication | Pei, Wen-Yuan; Xu, Guohai; Yang, Jin; Wu, Hui; Chen, Banglin; Zhou, Wei; Ma, Jian-Fang |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 22 |
Pages of publication | 7648 - 7656 |
a | 25.847 ± 0.0009 Å |
b | 25.847 ± 0.0009 Å |
c | 12.2338 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 8173 ± 0.8 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 85 |
Hermann-Mauguin space group symbol | P 4/n :2 |
Hall space group symbol | -P 4a |
Residual factor for all reflections | 0.1617 |
Residual factor for significantly intense reflections | 0.0825 |
Weighted residual factors for significantly intense reflections | 0.2375 |
Weighted residual factors for all reflections included in the refinement | 0.2697 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.796 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4126067.html
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Users of the data should acknowledge the original authors of the
structural data.