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Information card for entry 1518532
Preview
| Coordinates | 1518532.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C95.3 H48 Cl2.3 F20 N6 O0.5 S8 |
|---|---|
| Calculated formula | C95.3065 H48 Cl2.2995 F20 N6 O0.5 S8 |
| SMILES | ClC(Cl)Cl.s1c(c2sc(cc2)c2sc(cc2)c2sccc2)ccc1C1=c2nc(cc2)C(=c2[nH]c(cc2)=C(c2nc(cc2)=C(c2nc(cc2)=C(c2[nH]c(cc2)C(=c2nc1cc2)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1sc(c2sc(cc2)c2sc(cc2)c2sccc2)cc1)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.O.CCCCCCC |
| Title of publication | 5,20-Bis(α-oligothienyl)-substituted [26]hexaphyrins possessing electronic circuits strongly perturbed by meso-oligothienyl substituents |
| Authors of publication | Mori, Hirotaka; Suzuki, Masaaki; Kim, Woojae; Lim, Jong Min; Kim, Dongho; Osuka, Atsuhiro |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 1696 |
| a | 17.2734 ± 0.0008 Å |
| b | 18.9028 ± 0.0005 Å |
| c | 30.1289 ± 0.0017 Å |
| α | 105 ± 0.014° |
| β | 92.92 ± 0.02° |
| γ | 107.23 ± 0.03° |
| Cell volume | 8989 ± 2 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1245 |
| Residual factor for significantly intense reflections | 0.1104 |
| Weighted residual factors for significantly intense reflections | 0.3444 |
| Weighted residual factors for all reflections included in the refinement | 0.375 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278158 (current) | 2022-09-25 | cod/ Reformatted the summary chemical formuale using the 'cif_filter' program. |
1518532.cif |
| 278153 | 2022-09-25 | cod/ Reordered data items using the 'cif_filter' program to ensure that future changes to the file result in a minimal number of modified lines. |
1518532.cif |
| 217275 | 2019-07-26 | cif/1 Fixing Z values and formulae |
1518532.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1518532.cif |
| 133120 | 2015-03-06 | cif/ Updating files of 1518530, 1518531, 1518532 Original log message: Adding full bibliography for 1518530--1518532.cif. |
1518532.cif |
| 129381 | 2015-01-06 | cif/ Adding structures of 1518530, 1518531, 1518532 via cif-deposit CGI script. |
1518532.cif |
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Users of the data should acknowledge the original authors of the
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