Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2311924
Preview
Coordinates | 2311924.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | Hydroxytropylium chloride |
---|---|
Formula | C7 H7 Cl O |
Calculated formula | C7 H7 Cl O |
SMILES | [Cl-].[OH+]=C1C=CC=CC=C1 |
Title of publication | Hydroxytropylium chloride: the first crystal structure of an unfunctionalized hydroxytropylium ion. |
Authors of publication | Jandl, Christian; Pöthig, Alexander |
Journal of publication | Acta crystallographica. Section C, Structural chemistry |
Year of publication | 2017 |
Journal volume | 73 |
Journal issue | Pt 10 |
Pages of publication | 810 - 813 |
a | 4.8622 ± 0.0003 Å |
b | 6.9718 ± 0.0004 Å |
c | 10.1539 ± 0.0005 Å |
α | 90° |
β | 98.727 ± 0.003° |
γ | 90° |
Cell volume | 340.21 ± 0.03 Å3 |
Cell temperature | 123 K |
Ambient diffraction temperature | 123 K |
Number of distinct elements | 4 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 c 1 |
Hall space group symbol | P -2yc |
Residual factor for all reflections | 0.0213 |
Residual factor for significantly intense reflections | 0.0212 |
Weighted residual factors for significantly intense reflections | 0.0585 |
Weighted residual factors for all reflections included in the refinement | 0.0587 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
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/2311924.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.