Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7217037
Preview
Coordinates | 7217037.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 1,1,3-trichloro-1H-isoindole |
---|---|
Formula | C8 H4 Cl3 N |
Calculated formula | C8 H4 Cl3 N |
SMILES | c12c(cccc1)C(N=C2Cl)(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 | 15.9288 ± 0.0003 Å |
b | 6.9261 ± 0.0002 Å |
c | 7.8324 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 864.11 ± 0.04 Å3 |
Cell temperature | 170 ± 2 K |
Ambient diffraction temperature | 170 ± 2 K |
Number of distinct elements | 4 |
Space group number | 62 |
Hermann-Mauguin space group symbol | P n m a |
Hall space group symbol | -P 2ac 2n |
Residual factor for all reflections | 0.023 |
Residual factor for significantly intense reflections | 0.022 |
Weighted residual factors for significantly intense reflections | 0.0615 |
Weighted residual factors for all reflections included in the refinement | 0.0623 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.172 |
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/7217037.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.