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Information card for entry 2242225
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| Coordinates | 2242225.cif |
|---|---|
| Structure factors | 2242225.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Amino-1,6-diethyl-2,5,7-trimethyl-4,4-diphenyl-3a,4a-diaza-4-bora-<i>s</i>-indacene |
|---|---|
| Formula | C28 H32 B N3 |
| Calculated formula | C28 H32 B N3 |
| SMILES | n12c(N)c(c(c1C=c1[n](c(c(c1C)CC)C)[B]2(c1ccccc1)c1ccccc1)CC)C |
| Title of publication | Crystal structure and solvent-dependent behaviours of 3-amino-1,6-diethyl-2,5,7-trimethyl-4,4-diphenyl-3a,4a-diaza-4-bora-<i>s</i>-indacene |
| Authors of publication | Yang, Lijing; Drew, Brett; Yalagala, Ravi Shekar; Chaviwala, Rameez; Simionescu, Razvan; Lough, Alan J.; Yan, Hongbin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 378 - 382 |
| a | 9.4938 ± 0.0007 Å |
| b | 11.5325 ± 0.0008 Å |
| c | 11.3739 ± 0.0009 Å |
| α | 90° |
| β | 109.557 ± 0.002° |
| γ | 90° |
| Cell volume | 1173.45 ± 0.15 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0638 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199190 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242225 via cif-deposit CGI script. |
2242225.cif 2242225.hkl |
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Users of the data should acknowledge the original authors of the
structural data.