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Information card for entry 2244090
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| Coordinates | 2244090.cif |
|---|---|
| Structure factors | 2244090.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[8-Phenyl-9-(phenylethynyl)-4<i>H</i>-benzo[<i>def</i>]carbazol-4-yl]ethan-1-one |
|---|---|
| Formula | C30 H19 N O |
| Calculated formula | C30 H19 N O |
| SMILES | O=C(n1c2c3c(c(C#Cc4ccccc4)c(c4cccc1c34)c1ccccc1)ccc2)C |
| Title of publication | Crystal structure and fluorescence of 1-[8-phenyl-9-(phenylethynyl)-4<i>H</i>-benzo[<i>def</i>]carbazol-4-yl]ethan-1-one |
| Authors of publication | Hsiao, Huan-Chang; Chen, Pei-Lin; Chuang, Shih-Ching |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 6 |
| a | 15.835 ± 0.002 Å |
| b | 7.0408 ± 0.0008 Å |
| c | 37.245 ± 0.004 Å |
| α | 90° |
| β | 96.464 ± 0.004° |
| γ | 90° |
| Cell volume | 4126.1 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0907 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279947 (current) | 2022-12-20 | /cif/2: Fixing some Z values and formulae |
2244090.cif 2244090.hkl |
| 275427 | 2022-05-14 | cif/ hkl/ Adding structures of 2244090 via cif-deposit CGI script. |
2244090.cif 2244090.hkl |
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Users of the data should acknowledge the original authors of the
structural data.