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Information card for entry 2228307
Preview
| Coordinates | 2228307.cif |
|---|---|
| Structure factors | 2228307.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,3-Dibromo-3-(5-nitro-2-furyl)-1-(4-nitrophenyl)propan-1-one |
|---|---|
| Formula | C13 H8 Br2 N2 O6 |
| Calculated formula | C13 H8 Br2 N2 O6 |
| SMILES | Br[C@@H](C(=O)c1ccc(N(=O)=O)cc1)[C@H](Br)c1oc(N(=O)=O)cc1.Br[C@H](C(=O)c1ccc(N(=O)=O)cc1)[C@@H](Br)c1oc(N(=O)=O)cc1 |
| Title of publication | 2,3-Dibromo-3-(5-nitro-2-furyl)-1-(4-nitrophenyl)propan-1-one |
| Authors of publication | Fun, Hoong-Kun; Quah, Ching Kheng; Shetty, Shobhitha; Kalluraya, Balakrishna |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3128 |
| a | 12.1902 ± 0.0002 Å |
| b | 12.2006 ± 0.0002 Å |
| c | 9.9761 ± 0.0002 Å |
| α | 90° |
| β | 96.282 ± 0.001° |
| γ | 90° |
| Cell volume | 1474.81 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0344 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0631 |
| Weighted residual factors for all reflections included in the refinement | 0.0659 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181204 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/83. |
2228307.cif 2228307.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228307.cif 2228307.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228307.cif 2228307.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. | 2228307.cif 2228307.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228307.cif 2228307.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228307.cif 2228307.hkl |
| 5774 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228302, 2228303, 2228304, 2228305, 2228306, 2228307, 2228308, 2228309, 2228310, 2228311 via cif-deposit CGI script. |
2228307.cif |
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Users of the data should acknowledge the original authors of the
structural data.