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Information card for entry 7224693
Preview
| Coordinates | 7224693.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H22 N2 O4 |
|---|---|
| Calculated formula | C26 H22 N2 O4 |
| SMILES | c1ccc(c2cccc(c12)/N=C/c1cccc(c1O)OC)/N=C/c1cccc(c1O)OC |
| Title of publication | Polymorphism driven optical properties of an anil dye |
| Authors of publication | Safin, Damir A.; Robeyns, Koen; Babashkina, Maria G.; Filinchuk, Yaroslav; Rotaru, Aurelian; Jureschi, Catalin; Mitoraj, Mariusz P.; Hooper, James; Brela, Mateusz; Garcia, Yann |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 38 |
| Pages of publication | 7249 |
| a | 6.7362 ± 0.0006 Å |
| b | 24.2039 ± 0.0015 Å |
| c | 6.8686 ± 0.0005 Å |
| α | 90° |
| β | 112.293 ± 0.009° |
| γ | 90° |
| Cell volume | 1036.17 ± 0.15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7224693.cif |
| 187029 | 2016-10-08 | cif/ Updating files of 7224692, 7224693 Original log message: Adding full bibliography for 7224692--7224693.cif. |
7224693.cif |
| 179289 | 2016-03-23 | cif/ Adding structures of 7224692, 7224693 via cif-deposit CGI script. |
7224693.cif |
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Users of the data should acknowledge the original authors of the
structural data.