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Information card for entry 4504385
Preview
| Coordinates | 4504385.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | nevirapine hemihydrate |
|---|---|
| Formula | C15 H15 N4 O1.5 |
| Calculated formula | C15 H15 N4 O1.5 |
| SMILES | O.n1ccc(c2NC(=O)c3cccnc3N(c12)C1CC1)C |
| Title of publication | Pseudopolymorphs and Intrinsic Dissolution of Nevirapine |
| Authors of publication | Pereira, Bruno G.; Fonte-Boa, Fabio D.; Resende, Jackson A. L. C.; Pinheiro, Carlos B.; Fernandes, Nelson G.; Yoshida, Maria I.; Vianna-Soares, Cristina D. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 10 |
| Pages of publication | 2016 - 2023 |
| a | 8.8541 ± 0.0003 Å |
| b | 32.115 ± 0.005 Å |
| c | 10.0644 ± 0.0011 Å |
| α | 90° |
| β | 104.036 ± 0.007° |
| γ | 90° |
| Cell volume | 2776.4 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1343 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211132 (current) | 2018-09-23 | cif/4/ Updating bibliography in entries 4504385-4504386, 4511304. Marking entry 4511304 as a duplicate of entry 4504385. |
4504385.cif |
| 179578 | 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 4/50/43. |
4504385.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504385.cif |
| 103932 | 2014-03-08 | cif/4 Fixing Z values and formulae for several entries |
4504385.cif |
| 45097 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504385 via cif-deposit CGI script. |
4504385.cif |
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Users of the data should acknowledge the original authors of the
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