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Information card for entry 4031361
Preview
| Coordinates | 4031361.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H30 Cl2 N4 O2 S |
|---|---|
| Calculated formula | C38 H30 Cl2 N4 O2 S |
| SMILES | n1c(nc(cc1C#Cc1ccc2n(c3ccccc3c2c1)CC)C#Cc1ccc2n(c3ccccc3c2c1)CC)S(=O)(=O)C.C(Cl)Cl |
| Title of publication | Series of Carbazole-Pyrimidine Conjugates: Syntheses and Electronic, Photophysical, and Electrochemical Properties. |
| Authors of publication | Kato, Shin-Ichiro; Yamada, Yuji; Hiyoshi, Hidetaka; Umezu, Kazuto; Nakamura, Yosuke |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 18 |
| Pages of publication | 9076 - 9090 |
| a | 10.8505 ± 0.0008 Å |
| b | 23.1924 ± 0.0011 Å |
| c | 13.1895 ± 0.0009 Å |
| α | 90 ± 0.0007° |
| β | 100.181 ± 0.0007° |
| γ | 90 ± 0.0007° |
| Cell volume | 3266.9 ± 0.4 Å3 |
| Cell temperature | 168 ± 2 K |
| Ambient diffraction temperature | 168 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0816 |
| Residual factor for significantly intense reflections | 0.08 |
| Weighted residual factors for significantly intense reflections | 0.1404 |
| Weighted residual factors for all reflections included in the refinement | 0.1411 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.283 |
| Diffraction radiation wavelength | 0.7107 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. |
4031361.cif |
| 160548 | 2015-10-06 | cif/ Updating files of 4031360, 4031361 Original log message: Adding full bibliography for 4031360--4031361.cif. |
4031361.cif |
| 153793 | 2015-08-30 | cif/ Adding structures of 4031361 via cif-deposit CGI script. |
4031361.cif |
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Users of the data should acknowledge the original authors of the
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