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Information card for entry 2238346
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| Coordinates | 2238346.cif |
|---|---|
| Structure factors | 2238346.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-{5-Bromo-2-[(triphenylphosphanylidene)amino]phenyl}-4,5-dihydro-1,2,3-oxadiazol-3-ylium-5-olate |
|---|---|
| Formula | C26 H19 Br N3 O2 P |
| Calculated formula | C26 H19 Br N3 O2 P |
| SMILES | Brc1cc(N2=CC(=O)ON=2)c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 |
| Title of publication | 3-{5-Bromo-2-[(triphenylphosphanylidene)amino]phenyl}-4,5-dihydro-1,2,3-oxadiazol-3-ylium-5-olate |
| Authors of publication | Grossie, David; Harrison, Leanna; Turnbull, Kenneth |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1196 |
| a | 7.5207 ± 0.0008 Å |
| b | 13.8672 ± 0.0015 Å |
| c | 21.816 ± 0.002 Å |
| α | 90° |
| β | 95.449 ± 0.002° |
| γ | 90° |
| Cell volume | 2264.9 ± 0.4 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.037 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for all reflections | 0.0736 |
| Weighted residual factors for significantly intense reflections | 0.0711 |
| Weighted residual factors for all reflections included in the refinement | 0.0736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9188 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181305 (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 2/23/83. |
2238346.cif 2238346.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2238346.cif 2238346.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238346.cif 2238346.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238346.cif 2238346.hkl |
| 88187 | 2013-09-04 | cif/ Adding structures of 2238346 via cif-deposit CGI script. |
2238346.cif |
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Users of the data should acknowledge the original authors of the
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