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Information card for entry 7034797
Preview
| Coordinates | 7034797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C166 H181.5 Cl8 Cu8 N33.5 O33.5 S8 |
|---|---|
| Calculated formula | C128 H96 Cl8 Cu8 N24 O24 S8 |
| SMILES | c1ccccc1C1=[O][Cu]2345OC([N]6[Cu]7([N]8[N]9=C(S7)NC(=[O][Cu]7%109([N]9[N](=C(O%10)COc%10ccc(cc%10)Cl)[Cu]%10([N]%11[N]%12=C(NC(=[O][Cu]%13%14%12(OC=%11COc%11ccc(cc%11)Cl)[O]=C(c%11ccccc%11)NC%11S[Cu]%12([N](=C(O%13)COc%13ccc(cc%13)Cl)[N]%14=%11)[N]%11[N]%13=C(S%12)NC(=[O][Cu]%12%14%13([N]%13[N](=C(O%14)COc%14ccc(cc%14)Cl)[Cu]%14([N]([N]3=C(NC(=[O]5)c3ccccc3)S%14)=C(O4)COc3ccc(cc3)Cl)SC=%13NC(=[O]%12)c3ccccc3)OC=%11COc3ccc(cc3)Cl)c3ccccc3)c3ccccc3)S%10)SC=9NC(=[O]7)c3ccccc3)OC=8COc3ccc(cc3)Cl)c3ccccc3)SC(N1)[N]2=6)COc1ccc(cc1)Cl |
| 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 | 37.385 ± 0.008 Å |
| b | 14.229 ± 0.003 Å |
| c | 36.842 ± 0.007 Å |
| α | 90° |
| β | 109.73 ± 0.03° |
| γ | 90° |
| Cell volume | 18448 ± 7 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.112 |
| Residual factor for significantly intense reflections | 0.0833 |
| Weighted residual factors for significantly intense reflections | 0.2141 |
| Weighted residual factors for all reflections included in the refinement | 0.2336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
7034797.cif |
| 176428 | 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. |
7034797.cif |
| 138658 | 2015-06-07 | cif/ Updating files of 7034794, 7034795, 7034796, 7034797 Original log message: Adding full bibliography for 7034794--7034797.cif. |
7034797.cif |
| 135854 | 2015-05-09 | cif/ Adding structures of 7034794, 7034795, 7034796, 7034797 via cif-deposit CGI script. |
7034797.cif |
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Users of the data should acknowledge the original authors of the
structural data.