Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022604
Preview
Coordinates | 2022604.cif |
---|---|
Structure factors | 2022604.hkl |
Original IUCr paper | HTML |
Common name | Compound 2 (s20_37) |
---|---|
Chemical name | 4-(2-Hydroxy-4-oxopent-2-en-3-yl)-1,3,5-trimethyl-1<i>H</i>-pyrazol-2-ium bromide |
Formula | C11 H17 Br N2 O2 |
Calculated formula | C11 H17 Br N2 O2 |
SMILES | [Br-].O/C(=C(\C(=O)C)c1c([nH+]n(c1C)C)C)C |
Title of publication | Weaving a 2D net of hydrogen and halogen bonds: cocrystal of a pyrazolium bromide with tetrafluorodiiodobenzene |
Authors of publication | van Terwingen, Steven; Ebel, Ben; Wang, Ruimin; Englert, Ulli |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2022 |
Journal volume | 78 |
Journal issue | 6 |
a | 8.859 ± 0.004 Å |
b | 12.038 ± 0.005 Å |
c | 23.805 ± 0.01 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2538.7 ± 1.9 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0574 |
Residual factor for significantly intense reflections | 0.0367 |
Weighted residual factors for significantly intense reflections | 0.0877 |
Weighted residual factors for all reflections included in the refinement | 0.0993 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
275287 (current) | 2022-05-10 | cif/ hkl/ Adding structures of 2022603, 2022604, 2022605 via cif-deposit CGI script. |
2022604.cif 2022604.hkl |
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.