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Information card for entry 7217038
Preview
Coordinates | 7217038.cif |
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Original paper (by DOI) | HTML |
Common name | 1,1,3,4,5,6,7-heptachloro-1H-isoindole |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7217038.html
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Users of the data should acknowledge the original authors of the
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