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Information card for entry 7221736
Preview
| Coordinates | 7221736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H34 N6 O2 |
|---|---|
| Calculated formula | C28 H34 N6 O2 |
| SMILES | C(#N)C(=C(C#N)/N=C/c1ccc(cc1OCCC)N(C)C)\N=C\c1c(cc(cc1)N(C)C)OCCC |
| Title of publication | The effect of terminal dimethyl and diethyl substituents on the J-aggregate-like molecular arrangement of bisazomethine dye molecules |
| Authors of publication | Jindo, Takumi; Kim, Byung-Soon; Sasaki, Naho; Shinohara, Yohei; Son, Young-A; Kim, Sung-Hoon; Matsumoto, Shinya |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 37 |
| Pages of publication | 7213 |
| a | 8.7038 ± 0.0004 Å |
| b | 9.2191 ± 0.0004 Å |
| c | 10.0892 ± 0.0005 Å |
| α | 110.554 ± 0.003° |
| β | 110.343 ± 0.002° |
| γ | 97.368 ± 0.003° |
| Cell volume | 681.26 ± 0.06 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.3279 |
| Residual factor for significantly intense reflections | 0.0987 |
| Weighted residual factors for significantly intense reflections | 0.2117 |
| Weighted residual factors for all reflections included in the refinement | 0.3459 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.879 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7221736.cif |
| 171067 | 2015-12-09 | cif/ Updating files of 7221734, 7221735, 7221736, 7221737, 7221738, 7221739 Original log message: Adding full bibliography for 7221734--7221739.cif. |
7221736.cif |
| 153040 | 2015-08-07 | cif/ Adding structures of 7221734, 7221735, 7221736, 7221737, 7221738, 7221739 via cif-deposit CGI script. |
7221736.cif |
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Users of the data should acknowledge the original authors of the
structural data.