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Information card for entry 2105788
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| Coordinates | 2105788.cif |
|---|---|
| Structure factors | 2105788.hkl |
| Original paper (by DOI) | HTML |
| Common name | caffeine:anthranilic acid monohydrate |
|---|---|
| Formula | C15 H19 N5 O5 |
| Calculated formula | C15 H19 N5 O5 |
| SMILES | OC(=O)c1ccccc1N.Cn1cnc2c1C(=O)N(C)C(=O)N2C.O |
| Title of publication | Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid |
| Authors of publication | Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 72 - 80 |
| a | 10.2641 ± 0.0002 Å |
| b | 26.9469 ± 0.0007 Å |
| c | 11.9845 ± 0.0003 Å |
| α | 90° |
| β | 103.547 ± 0.002° |
| γ | 90° |
| Cell volume | 3222.52 ± 0.13 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1233 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1394 |
| Weighted residual factors for all reflections included in the refinement | 0.1632 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181876 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/57. |
2105788.cif 2105788.hkl |
| 180915 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/57. |
2105788.cif 2105788.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105788.cif 2105788.hkl |
| 107920 | 2014-03-23 | cif/ hkl/ Adding structures of 2105780, 2105781, 2105782, 2105783, 2105784, 2105785, 2105786, 2105787, 2105788, 2105789 via cif-deposit CGI script. |
2105788.cif 2105788.hkl |
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Users of the data should acknowledge the original authors of the
structural data.