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Information card for entry 2020445
Preview
| Coordinates | 2020445.cif |
|---|---|
| Structure factors | 2020445.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3<i>E</i>)-8-Chloro-3-iodomethylidene-2,3-dihydro-1,4-oxazino[2,3,4-<i>ij</i>]quinolin-4-ium triiodide |
|---|---|
| Formula | C12 H8 Cl I4 N O |
| Calculated formula | C12 H8 Cl I4 N O |
| SMILES | I/C=C1/[n+]2cccc3c(Cl)ccc(OC1)c23.I[I-]I |
| Title of publication | Nontypical iodine‒halogen bonds in the crystal structure of (3<i>E</i>)-8-chloro-3-iodomethylidene-2,3-dihydro-1,4-oxazino[2,3,4-<i>ij</i>]quinolin-4-ium triiodide |
| Authors of publication | Bartashevich, E. V.; Batalov, V. I.; Yushina, I. D.; Stash, A. I.; Chen, Y. S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 341 - 345 |
| a | 7.6227 ± 0.0002 Å |
| b | 13.9464 ± 0.0004 Å |
| c | 16.0161 ± 0.0004 Å |
| α | 90° |
| β | 101.644 ± 0.0007° |
| γ | 90° |
| Cell volume | 1667.62 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0213 |
| Residual factor for significantly intense reflections | 0.0163 |
| Weighted residual factors for significantly intense reflections | 0.0336 |
| Weighted residual factors for all reflections included in the refinement | 0.035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.41328 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182546 (current) | 2016-05-04 | cif/ Updating files of 2020445 Original log message: Adding full bibliography for 2020445.cif. |
2020445.cif 2020445.hkl |
| 181874 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020445.cif 2020445.hkl |
| 179637 | 2016-03-24 | cif/ hkl/ Adding structures of 2020445 via cif-deposit CGI script. |
2020445.cif 2020445.hkl |
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Users of the data should acknowledge the original authors of the
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