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Information card for entry 2243579
Preview
| Coordinates | 2243579.cif |
|---|---|
| Structure factors | 2243579.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,1'-{(1<i>E</i>,1'<i>E</i>)-[4,4'-(9<i>H</i>-Fluorene-9,9-diyl)bis(4,1-phenylene)]bis(azanylylidene)bis(methanylylidene)}bis(naphthalen-2-ol) dichlorobenzene monosolvate |
|---|---|
| Formula | C53 H36 Cl2 N2 O2 |
| Calculated formula | C53 H36 Cl2 N2 O2 |
| SMILES | Clc1c(Cl)cccc1.Oc1c(/C=N/c2ccc(C3(c4ccccc4c4ccccc34)c3ccc(/N=C/c4c(O)ccc5ccccc45)cc3)cc2)c2c(cc1)cccc2 |
| Title of publication | Crystal structure of 1,1'-{(1<i>E</i>,1'<i>E</i>)-[4,4'-(9<i>H</i>-fluorene-9,9-diyl)bis(4,1-phenylene)]bis(azanylylidene)bis(methanylylidene)}bis(naphthalen-2-ol) dichlorobenzene monosolvate |
| Authors of publication | Wodajo, Ayalew; Tskhovrebov, Alexander G.; Le, Tuan Anh; Kubasov, Alexey S.; Grishina, Maria M.; Krutius, Oleg N.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 10 |
| Pages of publication | 1579 - 1581 |
| a | 13.307 ± 0.0006 Å |
| b | 9.1782 ± 0.0004 Å |
| c | 32.2298 ± 0.0016 Å |
| α | 90° |
| β | 100.251 ± 0.002° |
| γ | 90° |
| Cell volume | 3873.5 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0759 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1292 |
| Weighted residual factors for all reflections included in the refinement | 0.1397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243579.cif 2243579.hkl |
| 255925 | 2020-09-05 | cif/ hkl/ Adding structures of 2243579 via cif-deposit CGI script. |
2243579.cif 2243579.hkl |
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