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Information card for entry 2018197
Preview
| Coordinates | 2018197.cif |
|---|---|
| Structure factors | 2018197.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-hydroxy-6-methyl-2-pyridone propan-2-ol 0.167-solvate |
|---|---|
| Formula | C6.5 H8.3333 N O2.1667 |
| Calculated formula | C6.51 H8.36 N O2.17 |
| Title of publication | Channel-forming solvate crystals and isostructural solvent-free powder of 5-hydroxy-6-methyl-2-pyridone |
| Authors of publication | Parkin, Sean R.; Behrman, Edward J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o324 - o328 |
| a | 24.9208 ± 0.0005 Å |
| b | 24.9208 ± 0.0005 Å |
| c | 5.2738 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2836.47 ± 0.1 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0622 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1206 |
| Weighted residual factors for all reflections included in the refinement | 0.1323 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180850 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/81. |
2018197.cif 2018197.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2018197.cif 2018197.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018197.cif 2018197.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018197.cif 2018197.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2018197.cif 2018197.hkl |
| 27141 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2018196, 2018197, 2018198, 2018199, 2018200, 2018201, 2018202 via cif-deposit CGI script. |
2018197.cif |
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Users of the data should acknowledge the original authors of the
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