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Information card for entry 4505576
Preview
| Coordinates | 4505576.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C12 H14 N4 O6 |
|---|---|
| Calculated formula | C12 H14 N4 O6 |
| SMILES | N1(C(=O)c2c(ncn2C)N(C1=O)C)C.O=C(O)/C=C\C(=O)O |
| Title of publication | Importance of Solvent Selection for Stoichiometrically Diverse Cocrystal Systems: Caffeine/Maleic Acid 1:1 and 2:1 Cocrystals |
| Authors of publication | Leyssens, Tom; Springuel, Geraldine; Montis, Riccardo; Candoni, Nadine; Veesler, Stéphane |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 3 |
| Pages of publication | 1520 - 1530 |
| a | 7.9765 ± 0.0018 Å |
| b | 8.067 ± 0.003 Å |
| c | 12.162 ± 0.005 Å |
| α | 77.59 ± 0.03° |
| β | 77.68 ± 0.03° |
| γ | 69.92 ± 0.03° |
| Cell volume | 709.5 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0629 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1638 |
| Weighted residual factors for all reflections included in the refinement | 0.1688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211128 (current) | 2018-09-23 | cif/4/ Updating bibliography in entries 4505575-4505576, 4510852. Marking entry 4510852 as a duplicate of entry 4505575. |
4505576.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4505576.cif |
| 179590 | 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 4/50/55. |
4505576.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505576.cif |
| 51812 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505576 via cif-deposit CGI script. |
4505576.cif |
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Users of the data should acknowledge the original authors of the
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