Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7245685
Preview
| Coordinates | 7245685.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H17 Cl N2 O3 |
|---|---|
| Calculated formula | C18 H17 Cl N2 O3 |
| SMILES | Clc1c(cccc1)C(=O)O.N1(c2ccccc2)N(C(=CC1=O)C)C |
| Title of publication | Crystal Engineering of co-crystal of antipyrine and 2-chlorobenzoic acid: relative energetic contributions based on multipolar refinement |
| Authors of publication | Bilal, Aqsa; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 12.4003 ± 0.0003 Å |
| b | 7.1632 ± 0.0001 Å |
| c | 18.4777 ± 0.0004 Å |
| α | 90° |
| β | 92.675 ± 0.001° |
| γ | 90° |
| Cell volume | 1639.51 ± 0.06 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0851 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1514 |
| Weighted residual factors for all reflections included in the refinement | 0.1761 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278615 (current) | 2022-10-18 | cif/ Adding structures of 7245684, 7245685 via cif-deposit CGI script. |
7245685.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.