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Information card for entry 1516696
Preview
| Coordinates | 1516696.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H27 Cl N2 O6 |
|---|---|
| Calculated formula | C26 H27 Cl N2 O6 |
| SMILES | c1(ccc(cc1)/C=C/c1cc(cc([o+]1)C)/C=C1/N(c2c(cccc2)O1)CC)N(C)C.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Predicting Solar-Cell Dyes for Cosensitization |
| Authors of publication | Bayliss, Sam L.; Cole, Jacqueline M.; Waddell, Paul G.; McKechnie, Scott; Liu, Xiaogang |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 26 |
| Pages of publication | 14082 |
| a | 7.91 ± 0.005 Å |
| b | 11.892 ± 0.005 Å |
| c | 13.602 ± 0.005 Å |
| α | 76.675 ± 0.005° |
| β | 77.828 ± 0.005° |
| γ | 72.459 ± 0.005° |
| Cell volume | 1173.3 ± 1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for all reflections included in the refinement | 0.1137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516696.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. |
1516696.cif |
| 119223 | 2014-07-05 | cif/ Updating files of 1516695, 1516696, 1516697, 1516698, 1516699, 1516700, 1516701 Original log message: Adding full bibliography for 1516695--1516701.cif. |
1516696.cif |
| 117947 | 2014-06-22 | cif/ Adding structures of 1516695, 1516696, 1516697, 1516698, 1516699, 1516700, 1516701 via cif-deposit CGI script. |
1516696.cif |
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Users of the data should acknowledge the original authors of the
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