Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7126798
Preview
Coordinates | 7126798.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1-methyl-1H-imidazole-4,5-dicarbaldehyde |
---|---|
Formula | C6 H6 N2 O2 |
Calculated formula | C6 H6 N2 O2 |
SMILES | O=Cc1ncn(C)c1C=O |
Title of publication | A tropylium annulated N-heterocyclic carbene. |
Authors of publication | Appel, Sebastian; Brüggemann, Peter; Ganter, Christian |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2020 |
Journal volume | 56 |
Journal issue | 63 |
Pages of publication | 9020 - 9023 |
a | 3.8712 ± 0.0016 Å |
b | 6.84 ± 0.003 Å |
c | 23.77 ± 0.009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 629.4 ± 0.4 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0479 |
Residual factor for significantly intense reflections | 0.0416 |
Weighted residual factors for significantly intense reflections | 0.1037 |
Weighted residual factors for all reflections included in the refinement | 0.1071 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
255952 (current) | 2020-09-06 | cif/ Updating files of 7126798, 7126799, 7126800, 7126801, 7126802, 7126803 Original log message: Adding full bibliography for 7126798--7126803.cif. |
7126798.cif |
253644 | 2020-07-02 | cif/ Adding structures of 7126798, 7126799, 7126800, 7126801, 7126802, 7126803 via cif-deposit CGI script. |
7126798.cif |
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.