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Information card for entry 2240236
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| Coordinates | 2240236.cif |
|---|---|
| Structure factors | 2240236.hkl |
| Original IUCr paper | HTML |
| Common name | 14156a |
|---|---|
| Chemical name | (1<i>S</i>,2<i>R</i>,6<i>R</i>,7<i>R</i>,8<i>S</i>,12<i>S</i>)-4,10,17-Triphenyl-15-thia-4,10-diazapentacyclo[5.5.5.0^1,16^.0^2,6^.0^8,12^]heptadeca-13,16-diene-3,5,9,11-tetrone <i>p</i>-xylene hemisolvate |
| Formula | C36 H27 N2 O4 S |
| Calculated formula | C36 H27 N2 O4 S |
| SMILES | C123[C@@H]4C(=O)N(C(=O)[C@@H]4C(C(=C2SC=C1)c1ccccc1)[C@@H]1C(=O)N(C(=O)[C@H]31)c1ccccc1)c1ccccc1.c1cc(ccc1C)C.C123[C@H]4C(=O)N(C(=O)[C@H]4C([C@H]4C(=O)N(C(=O)[C@@H]14)c1ccccc1)C(=C3SC=C2)c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure of (1<i>S</i>,2<i>R</i>,6<i>R</i>,7<i>R</i>,8<i>S</i>,12<i>S</i>)-4,10,17-triphenyl-15-thia-4,10-diazapentacyclo[5.5.5.0^1,16^.0^2,6^.0^8,12^]heptadeca-13,16-diene-3,5,9,11-tetrone <i>p</i>-xylene hemisolvate |
| Authors of publication | Noland, Wayland E.; Kroll, Neil J.; Huisenga, Matthew P.; Yue, Ruixian A.; Lang, Simon B.; Klein, Nathan D.; Tritch, Kenneth J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | 550 - 554 |
| a | 10.5944 ± 0.0014 Å |
| b | 26.529 ± 0.004 Å |
| c | 10.4286 ± 0.0014 Å |
| α | 90° |
| β | 99.675 ± 0.002° |
| γ | 90° |
| Cell volume | 2889.4 ± 0.7 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0454 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| 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 |
2240236.cif 2240236.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. |
2240236.cif 2240236.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. |
2240236.cif 2240236.hkl |
| 127780 | 2014-11-22 | cif/ hkl/ Adding structures of 2240236 via cif-deposit CGI script. |
2240236.cif 2240236.hkl |
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Users of the data should acknowledge the original authors of the
structural data.