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Information card for entry 1559074
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| Coordinates | 1559074.cif |
|---|---|
| Structure factors | 1559074.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-(3,4-Difluorophenyl)-7,8,13,14-tetrahydrodibenzo[<i>c</i>,<i>k</i>]phenanthridine |
|---|---|
| Formula | C27 H19 F2 N |
| Calculated formula | C27 H19 F2 N |
| SMILES | n1c(c2c(c3c1c1c(cccc1)CC3)c1c(CC2)cccc1)c1cc(F)c(F)cc1 |
| Title of publication | 6-(3,4-Difluorophenyl)-7,8,13,14-tetrahydrodibenzo[<i>c</i>,<i>k</i>]phenanthridine |
| Authors of publication | Fang, Yiwen; Liu, Bingbing; Jia, Zhixiang |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 9 |
| Pages of publication | x201241 |
| a | 9.394 ± 0.005 Å |
| b | 9.802 ± 0.005 Å |
| c | 11.914 ± 0.006 Å |
| α | 88.983 ± 0.005° |
| β | 73.144 ± 0.005° |
| γ | 69.488 ± 0.005° |
| Cell volume | 979 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.081 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.1751 |
| Weighted residual factors for all reflections included in the refinement | 0.1895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256388 (current) | 2020-09-12 | cif/ hkl/ Adding structures of 1559074 via cif-deposit CGI script. |
1559074.cif 1559074.hkl |
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Users of the data should acknowledge the original authors of the
structural data.