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Information card for entry 7217842
Preview
| Coordinates | 7217842.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H24 N4 O |
|---|---|
| Calculated formula | C32 H24 N4 O |
| SMILES | O(c1c(c2[nH]c(N=c3nc(cc3c3ccccc3)c3ncccc3)c(c2)c2ccccc2)cccc1)C |
| Title of publication | Introducing asymmetry in tetradentate azadipyrromethene chromophores: a systematic study of the impact on electronic and photophysical properties. |
| Authors of publication | Bessette, André; Cibian, Mihaela; Bélanger, Francis; Désilets, Denis; Hanan, Garry S. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 40 |
| Pages of publication | 22207 - 22221 |
| a | 11.3385 ± 0.0006 Å |
| b | 13.9762 ± 0.0007 Å |
| c | 15.3735 ± 0.0008 Å |
| α | 90° |
| β | 97.732 ± 0.002° |
| γ | 90° |
| Cell volume | 2414.1 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| 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 | 0.039 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7217842.cif |
| 180509 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/78. |
7217842.cif |
| 124933 | 2014-10-06 | cif/ Updating files of 7217839, 7217840, 7217841, 7217842 Original log message: Adding full bibliography for 7217839--7217842.cif. |
7217842.cif |
| 122615 | 2014-08-30 | cif/ Adding structures of 7217839, 7217840, 7217841, 7217842 via cif-deposit CGI script. |
7217842.cif |
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