Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7206380
Preview
Coordinates | 7206380.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Cl_NopM |
---|---|
Formula | C13 H11 Cl N2 O |
Calculated formula | C13 H11 Cl N2 O |
SMILES | Clc1ccnc(C(=O)Nc2ccc(cc2)C)c1 |
Title of publication | Structural systematics and conformational analyses of a 3 ×3 isomer grid of nine N-(tolyl)pyridinecarboxamides and three chlorinated relatives |
Authors of publication | Mocilac, Pavle; Gallagher, John F. |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 17 |
Pages of publication | 5354 |
a | 7.36124 ± 0.00011 Å |
b | 14.41068 ± 0.00019 Å |
c | 11.21075 ± 0.00016 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1189.24 ± 0.03 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 1 K |
Number of distinct elements | 5 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0297 |
Residual factor for significantly intense reflections | 0.026 |
Weighted residual factors for significantly intense reflections | 0.0639 |
Weighted residual factors for all reflections included in the refinement | 0.0652 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
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/7206380.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.