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Information card for entry 7242985
Preview
| Coordinates | 7242985.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H16 Cl2 N2 O2 |
|---|---|
| Calculated formula | C21 H16 Cl2 N2 O2 |
| SMILES | Clc1ccc(C2NC(=O)C3C=2C(=O)N(C=3c2ccc(Cl)cc2)CCC)cc1 |
| Title of publication | Chlorinated diketopyrrolopyrrole dye exhibits a three-step polymorphic transition with thermosalient effects |
| Authors of publication | Kikuchi, Yusuke; Matsumoto, Shinya |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 34 |
| Pages of publication | 5882 - 5890 |
| a | 10.0941 ± 0.0002 Å |
| b | 10.1582 ± 0.0002 Å |
| c | 10.8283 ± 0.0003 Å |
| α | 63.183 ± 0.002° |
| β | 70.379 ± 0.002° |
| γ | 80.704 ± 0.002° |
| Cell volume | 933.3 ± 0.04 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0466 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1241 |
| Weighted residual factors for all reflections included in the refinement | 0.1289 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 268684 (current) | 2021-09-06 | cif/ Updating files of 7242983, 7242984, 7242985, 7242986 Original log message: Adding full bibliography for 7242983--7242986.cif. |
7242985.cif |
| 266192 | 2021-06-06 | cif/ Adding structures of 7242983, 7242984, 7242985, 7242986 via cif-deposit CGI script. |
7242985.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.