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Information card for entry 7217038
Preview
| Coordinates | 7217038.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,1,3,4,5,6,7-heptachloro-1H-isoindole |
|---|---|
| Formula | C8 H2 Cl5 N |
| Calculated formula | C8 H2 Cl5 N |
| SMILES | c12c(cc(Cl)c(c2)Cl)C(N=C1Cl)(Cl)Cl |
| Title of publication | Optimized synthesis and crystal growth by sublimation of 1,3,3-trichloroisoindolenines, key building blocks for crosswise phthalocyanines |
| Authors of publication | Ayhan, Mehmet Menaf; Zorlu, Yunus; Gökdemir, Özlem; Gürek, Ayşe Gül; Dumoulin, Fabienne; Ahsen, Vefa; Hirel, Catherine |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 29 |
| Pages of publication | 6556 |
| a | 7.8916 ± 0.0007 Å |
| b | 7.1079 ± 0.0007 Å |
| c | 9.4988 ± 0.0011 Å |
| α | 90° |
| β | 97.514 ± 0.007° |
| γ | 90° |
| Cell volume | 528.24 ± 0.09 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0376 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0946 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7217038.cif |
| 180501 | 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 7/21/70. |
7217038.cif |
| 119363 | 2014-07-06 | cif/ Adding structures of 7217037, 7217038 via cif-deposit CGI script. |
7217038.cif |
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Users of the data should acknowledge the original authors of the
structural data.