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Information card for entry 4033595
Preview
| Coordinates | 4033595.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H12 N4 |
|---|---|
| Calculated formula | C18 H12 N4 |
| SMILES | n12c3c(nnc1ccc2c1c2c([nH]c1)cccc2)cccc3 |
| Title of publication | Substituent Effects on 3-Arylazoindole Photoswitches. |
| Authors of publication | Simeth, Nadja A.; Bellisario, Alfredo; Crespi, Stefano; Fagnoni, Maurizio; König, Burkhard |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 11 |
| Pages of publication | 6565 - 6575 |
| a | 14.4932 ± 0.0003 Å |
| b | 10.3321 ± 0.0002 Å |
| c | 19.1214 ± 0.0004 Å |
| α | 90° |
| β | 108.602 ± 0.002° |
| γ | 90° |
| Cell volume | 2713.75 ± 0.1 Å3 |
| Cell temperature | 123 ± 0.2 K |
| Ambient diffraction temperature | 123 ± 0.2 K |
| Number of distinct elements | 3 |
| 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 | 0.0416 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.1076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4033595.cif |
| 223234 | 2019-11-04 | cif/ Updating files of 4033594, 4033595, 4033596, 4033597, 4033598, 4033599 Original log message: Adding full bibliography for 4033594--4033599.cif. |
4033595.cif |
| 215275 | 2019-05-18 | cif/ Adding structures of 4033595 via cif-deposit CGI script. |
4033595.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.