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Information card for entry 4508259
Preview
| Coordinates | 4508259.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Caffeine:4-chloro-3nitrobenzoic acid |
|---|---|
| Formula | C15 H14 Cl N5 O6 |
| Calculated formula | C15 H14 Cl N5 O6 |
| SMILES | Clc1c(N(=O)=O)cc(C(=O)O)cc1.O=C1N(c2ncn(c2C(=O)N1C)C)C |
| Title of publication | The Role of Weak Interactions in the Phase Transition and Distinct Mechanical Behavior of Two Structurally Similar Caffeine Co-crystal Polymorphs Studied by Nanoindentation |
| Authors of publication | Ghosh, Soumyajit; Mondal, Arobendo; Kiran, M. S. R. N.; Ramamurty, U.; Reddy, C. Malla |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 10 |
| Pages of publication | 4435 |
| a | 9.8561 ± 0.0005 Å |
| b | 9.9591 ± 0.0005 Å |
| c | 10.7056 ± 0.0005 Å |
| α | 68.377 ± 0.001° |
| β | 86.897 ± 0.001° |
| γ | 62.73 ± 0.001° |
| Cell volume | 859.91 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0604 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1518 |
| Weighted residual factors for all reflections included in the refinement | 0.1575 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508259.cif |
| 179618 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/82. |
4508259.cif |
| 88977 | 2013-10-09 | cif/ Adding structures of 4508259 via cif-deposit CGI script. |
4508259.cif |
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Users of the data should acknowledge the original authors of the
structural data.