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Information card for entry 2236802
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| Coordinates | 2236802.cif |
|---|---|
| Structure factors | 2236802.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetrabutylammonium 2-[2,5-dimethyl-3-(4-nitrophenyl)-2,3-dihydro- 1,2,4-oxadiazolium-4-yl]nonahydro-<i>closo</i>-decaborate |
|---|---|
| Formula | C26 H56 B10 N4 O3 |
| Calculated formula | C26 H56 B10 N4 O3 |
| SMILES | [N+](CCCC)(CCCC)(CCCC)CCCC.O1N(C)C([N](=C1C)[B]1234[BH]56[BH]781[BH]195[BH]526[BH]269[BH]981[BH]137[BH]452[BH]691)c1ccc(cc1)N(=O)=O |
| Title of publication | Tetrabutylammonium 2-[2,5-dimethyl-3-(4-nitrophenyl)-2,3-dihydro-1,2,4-oxadiazolium-4-yl]nonahydro-<i>closo</i>-decaborate |
| Authors of publication | Mindich, Aleksey L.; Pavlishchuk, Anna V.; Bokach, Nadezhda A.; Starova, Galina L.; Zhizhin, Konstantin Yu. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3284 - o3285 |
| a | 8.7356 ± 0.0004 Å |
| b | 15.8691 ± 0.0006 Å |
| c | 24.7015 ± 0.001 Å |
| α | 90° |
| β | 98.206 ± 0.001° |
| γ | 90° |
| Cell volume | 3389.2 ± 0.2 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 | 0.0843 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1307 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.938 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181290 (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 2/23/68. |
2236802.cif 2236802.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. |
2236802.cif 2236802.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236802.cif 2236802.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. | 2236802.cif 2236802.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236802.cif 2236802.hkl |
| 71049 | 2013-01-18 | cif/ Adding structures of 2236802 via cif-deposit CGI script. |
2236802.cif |
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Users of the data should acknowledge the original authors of the
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