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Information card for entry 2230446
Preview
| Coordinates | 2230446.cif |
|---|---|
| Structure factors | 2230446.hkl |
| Original IUCr paper | HTML |
| Chemical name | Triethylammonium [2-ethoxycarbonyl-2-(2-methylbenzyl)-6,9-dinitro- 3-oxobicyclo[3.3.1]non-6-en-8-ylidene]azinate |
|---|---|
| Formula | C26 H36 N4 O9 |
| Calculated formula | C26 H36 N4 O9 |
| SMILES | [C@H]12[C@@](C(=O)C[C@H](C(=CC1=N([O-])=O)N(=O)=O)[C@@H]2N(=O)=O)(Cc1c(cccc1)C)C(=O)OCC.C(C)[NH+](CC)CC.[C@@H]12[C@](C(=O)C[C@@H](C(=CC1=N([O-])=O)N(=O)=O)[C@H]2N(=O)=O)(Cc1c(cccc1)C)C(=O)OCC.C(C)[NH+](CC)CC |
| Title of publication | Triethylammonium [2-ethoxycarbonyl-2-(2-methylbenzyl)-6,9-dinitro-3-oxobicyclo[3.3.1]non-6-en-8-ylidene]azinate |
| Authors of publication | Manickkam, Vaduganathan; Kalaivani, Doraisamyraja; Rajeswari, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1469 |
| a | 8.282 ± 0.0003 Å |
| b | 10.9776 ± 0.0004 Å |
| c | 15.9881 ± 0.0006 Å |
| α | 97.103 ± 0.002° |
| β | 100.991 ± 0.005° |
| γ | 93.283 ± 0.002° |
| Cell volume | 1411.08 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0773 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1632 |
| Weighted residual factors for all reflections included in the refinement | 0.1965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181226 (current) | 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 2/23/04. |
2230446.cif 2230446.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. |
2230446.cif 2230446.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230446.cif 2230446.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. | 2230446.cif 2230446.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230446.cif 2230446.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230446.cif 2230446.hkl |
| 22433 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230446 via cif-deposit CGI script. |
2230446.cif |
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Users of the data should acknowledge the original authors of the
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