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Information card for entry 2240296
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| Coordinates | 2240296.cif |
|---|---|
| Structure factors | 2240296.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Azaniumyl-3-bromo-6-oxo-5,6-dihydropyrido[1,2-<i>a</i>]quinoxalin-11-ium dibromide |
|---|---|
| Formula | C12 H10 Br3 N3 O |
| Calculated formula | C12 H10 Br3 N3 O |
| SMILES | c1cccc2C(=O)Nc3cc(c(cc3[n+]12)[NH3+])Br.[Br-].[Br-] |
| Title of publication | Crystal structure of 2-azaniumyl-3-bromo-6-oxo-5,6-dihydropyrido[1,2-<i>a</i>]quinoxalin-11-ium dibromide |
| Authors of publication | Faizi, Md. Serajul Haque; Sharkina, Natalia O.; Iskenderov, Turganbay S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | o17 - o18 |
| a | 5.6782 ± 0.0002 Å |
| b | 11.9822 ± 0.0004 Å |
| c | 20.2528 ± 0.0007 Å |
| α | 90° |
| β | 90.891 ± 0.002° |
| γ | 90° |
| Cell volume | 1377.78 ± 0.08 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0621 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1248 |
| Weighted residual factors for all reflections included in the refinement | 0.1295 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240296.cif 2240296.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240296.cif 2240296.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240296.cif 2240296.hkl |
| 128726 | 2014-12-14 | cif/ hkl/ Adding structures of 2240296 via cif-deposit CGI script. |
2240296.cif 2240296.hkl |
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Users of the data should acknowledge the original authors of the
structural data.