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Information card for entry 2239416
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| Coordinates | 2239416.cif |
|---|---|
| Structure factors | 2239416.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Methyl-4,5-dihydrooxazolium tetraphenylborate |
|---|---|
| Formula | C28 H28 B N O |
| Calculated formula | C28 H28 B N O |
| SMILES | O1C=[N+](C)CC1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | 3-Methyl-4,5-dihydrooxazolium tetraphenylborate |
| Authors of publication | Tiritiris, Ioannis; Saur, Stefan; Kantlehner, Willi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o325 |
| a | 11.5335 ± 0.0005 Å |
| b | 12.7336 ± 0.0005 Å |
| c | 15.4615 ± 0.0006 Å |
| α | 90° |
| β | 97.209 ± 0.002° |
| γ | 90° |
| Cell volume | 2252.77 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.074 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239416.cif 2239416.hkl |
| 181894 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239416.cif 2239416.hkl |
| 181313 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/94. |
2239416.cif 2239416.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239416.cif 2239416.hkl |
| 110699 | 2014-04-19 | cif/ hkl/ Adding structures of 2239416 via cif-deposit CGI script. |
2239416.cif 2239416.hkl |
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Users of the data should acknowledge the original authors of the
structural data.