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Information card for entry 4504310
Preview
| Coordinates | 4504310.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H10 N4 O2 |
|---|---|
| Calculated formula | C8 H10 N4 O2 |
| Title of publication | The Structure of Two Anhydrous Polymorphs of Caffeine from Single-Crystal Diffraction and Ultrahigh-Field Solid-State13C NMR Spectroscopy |
| Authors of publication | Enright, Gary D.; Terskikh, Victor V.; Brouwer, Darren H.; Ripmeester, John A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 8 |
| Pages of publication | 1406 |
| a | 42.521 ± 0.009 Å |
| b | 14.948 ± 0.003 Å |
| c | 6.7923 ± 0.0014 Å |
| α | 90° |
| β | 97.825 ± 0.004° |
| γ | 90° |
| Cell volume | 4277 ± 1.5 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1355 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.1234 |
| Weighted residual factors for all reflections included in the refinement | 0.1598 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4504310.cif |
| 179578 | 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 4/50/43. |
4504310.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504310.cif |
| 45045 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504310 via cif-deposit CGI script. |
4504310.cif |
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Users of the data should acknowledge the original authors of the
structural data.