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Information card for entry 4500220
Preview
| Coordinates | 4500220.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H22 N6 O12 |
|---|---|
| Calculated formula | C21 H20 N6 O12 |
| SMILES | CN1C(=O)N(C)c2c(C1=O)[nH]cn2.C(=O)(c1cccc(C(=O)O)n1)O.C(=O)(c1cccc(C(=O)O)n1)O.O.O |
| Title of publication | Water Bridged Assembly and Dimer Formation in Co-Crystals of Caffeine or Theophylline with Polycarboxylic Acids |
| Authors of publication | Das, Babulal; Baruah, Jubaraj B. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 278 - 286 |
| a | 7.0692 ± 0.0004 Å |
| b | 8.0877 ± 0.0004 Å |
| c | 20.819 ± 0.001 Å |
| α | 90.126 ± 0.003° |
| β | 94.01 ± 0.003° |
| γ | 98.789 ± 0.003° |
| Cell volume | 1173.34 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0564 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1565 |
| Weighted residual factors for all reflections included in the refinement | 0.1635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.172 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211065 (current) | 2018-09-19 | cif/4/ Updating bibliography in entries 4500220-4500224, 4510940. Marking entry 4510940 as a duplicate of entry 4500221. |
4500220.cif |
| 179533 | 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 4/50/02. |
4500220.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500220.cif |
| 34406 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500220 via cif-deposit CGI script. |
4500220.cif |
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Users of the data should acknowledge the original authors of the
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