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Information card for entry 4502906
Preview
| Coordinates | 4502906.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C15 H23 N10 O8.5 S4 |
|---|---|
| Calculated formula | C15 H23 N10 O8.5 S4 |
| SMILES | NC(=O)c1c(N)cccc1.s1c(S(=O)(=O)N)nnc1NC(=O)C.s1c(S(=O)(=O)N)nnc1NC(=O)C.O.O |
| Title of publication | Modification of the Supramolecular Hydrogen-Bonding Patterns of Acetazolamide in the Presence of Different Cocrystal Formers: 3:1, 2:1, 1:1, and 1:2 Cocrystals from Screening with the Structural Isomers of Hydroxybenzoic Acids, Aminobenzoic Acids, Hydroxybenzamides, Aminobenzamides, Nicotinic Acids, Nicotinamides, and 2,3-Dihydroxybenzoic Acids |
| Authors of publication | Arenas-García, Jenniffer I.; Herrera-Ruiz, Dea; Mondragón-Vásquez, Karina; Morales-Rojas, Hugo; Höpfl, Herbert |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 2 |
| Pages of publication | 811 - 824 |
| a | 11.2462 ± 0.0017 Å |
| b | 26.971 ± 0.004 Å |
| c | 17.23 ± 0.003 Å |
| α | 90° |
| β | 103.151 ± 0.002° |
| γ | 90° |
| Cell volume | 5089.2 ± 1.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.084 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1123 |
| Weighted residual factors for all reflections included in the refinement | 0.126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211130 (current) | 2018-09-23 | cif/4/ Updating bibliography in entries 4502906-4502909, 4510841. Marking entry 4510841 as a duplicate of entry 4502906. |
4502906.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. |
4502906.cif |
| 179560 | 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 4/50/29. |
4502906.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502906.cif |
| 87351 | 2013-08-12 | smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4 |
4502906.cif |
| 37785 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4502906 via cif-deposit CGI script. |
4502906.cif |
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Users of the data should acknowledge the original authors of the
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