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Information card for entry 2105787
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| Coordinates | 2105787.cif |
|---|---|
| Structure factors | 2105787.hkl |
| Original paper (by DOI) | HTML |
| Common name | caffeine:anthranilic acid sesqui p-xylene |
|---|---|
| Formula | C27 H32 N5 O4 |
| Calculated formula | C27 H32 N5 O4 |
| SMILES | OC(=O)c1ccccc1N.Cn1cnc2c1C(=O)N(C)C(=O)N2C.Cc1ccc(cc1)C.Cc1ccc(cc1)C |
| 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 | 6.8474 ± 0.0008 Å |
| b | 13.431 ± 0.002 Å |
| c | 14.44 ± 0.003 Å |
| α | 77.009 ± 0.003° |
| β | 86.596 ± 0.004° |
| γ | 88.687 ± 0.008° |
| Cell volume | 1291.7 ± 0.4 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1407 |
| Residual factor for significantly intense reflections | 0.0857 |
| Weighted residual factors for significantly intense reflections | 0.1983 |
| Weighted residual factors for all reflections included in the refinement | 0.2259 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| 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. |
2105787.cif 2105787.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. |
2105787.cif 2105787.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. |
2105787.cif 2105787.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. |
2105787.cif 2105787.hkl |
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Users of the data should acknowledge the original authors of the
structural data.