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Information card for entry 2312318
Preview
| Coordinates | 2312318.cif |
|---|---|
| Structure factors | 2312318.hkl |
| Original paper (by DOI) | HTML |
| Formula | C18 H10 Cl2 N2 O4 |
|---|---|
| Calculated formula | C18 H10 Cl2 N2 O4 |
| Title of publication | Quantifying weak interactions in ferroelectric and paraelectric phases of phenazine and chloroanilic acid co-crystal using experimental and theoretical electron densities. |
| Authors of publication | Anil Kumar, G. N.; Hathwar, Venkatesha R. |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 6 |
| a | 12.4202 ± 0.0003 Å |
| b | 3.7916 ± 0.0001 Å |
| c | 16.915 ± 0.004 Å |
| α | 90° |
| β | 107.792 ± 0.008° |
| γ | 90° |
| Cell volume | 758.47 ± 0.18 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.025 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for all reflections included in the refinement | 0.034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.897 |
| Diffraction radiation wavelength | 0.2496 Å |
| Diffraction radiation type | Synchrotron,monochromatic |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286957 (current) | 2023-10-13 | cif/ hkl/ Adding structures of 2312318 via cif-deposit CGI script. |
2312318.cif 2312318.hkl |
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Users of the data should acknowledge the original authors of the
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