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Information card for entry 7034795
Preview
| Coordinates | 7034795.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C192 H240 Cl8 Cu2 N40 O40 S8 Zn6 |
|---|---|
| Calculated formula | C128 H96 Cl8 N24 O24 S8 Zn8 |
| SMILES | [Zn]12345[O]=C(NC6S[Zn]7(SC8=[N]9[Zn]%10%11([O]=C(N8)c8ccccc8)(OC(=[N]79)COc7ccc(Cl)cc7)[O]=C(NC7S[Zn]8(SC9=[N]%12[Zn]%13%14([O]=C(N9)c9ccccc9)(OC(=[N]8%12)COc8ccc(Cl)cc8)[O]=C(NC8S[Zn]9(SC%12=[N]%15[Zn]%16%17([O]=C(N%12)c%12ccccc%12)(OC(=[N]9%15)COc9ccc(Cl)cc9)[O]=C(NC9S[Zn]%12(SC(=[N]5[N]%12=C(O3)COc3ccc(Cl)cc3)NC(=[O]2)c2ccccc2)[N]([N]%17=9)=C(O%16)COc2ccc(Cl)cc2)c2ccccc2)[N]([N]%14=8)=C(O%13)COc2ccc(Cl)cc2)c2ccccc2)[N]([N]%11=7)=C(O%10)COc2ccc(Cl)cc2)c2ccccc2)[N]([N]4=6)=C(O1)COc1ccc(Cl)cc1)c1ccccc1 |
| Title of publication | Mixed-metal metallocavitands: a new approach to tune their electrostatic potentials for controllable selectivity towards substituted benzene derivatives. |
| Authors of publication | Liu, Jian-Jun; Guan, Ying-Fang; Chen, Yong; Lin, Mei-Jin; Huang, Chang-Cang; Dai, Wen-Xin |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 20 |
| Pages of publication | 9370 - 9374 |
| a | 18.813 ± 0.004 Å |
| b | 18.842 ± 0.004 Å |
| c | 31.129 ± 0.006 Å |
| α | 96.26 ± 0.03° |
| β | 101.21 ± 0.03° |
| γ | 90.8 ± 0.03° |
| Cell volume | 10752 ± 4 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1274 |
| Residual factor for significantly intense reflections | 0.089 |
| Weighted residual factors for significantly intense reflections | 0.2375 |
| Weighted residual factors for all reflections included in the refinement | 0.2612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7034795.cif |
| 138658 | 2015-06-07 | cif/ Updating files of 7034794, 7034795, 7034796, 7034797 Original log message: Adding full bibliography for 7034794--7034797.cif. |
7034795.cif |
| 135854 | 2015-05-09 | cif/ Adding structures of 7034794, 7034795, 7034796, 7034797 via cif-deposit CGI script. |
7034795.cif |
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Users of the data should acknowledge the original authors of the
structural data.