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Information card for entry 2300670
Preview
| Coordinates | 2300670.cif |
|---|---|
| Structure factors | 2300670.hkl |
| Original paper (by DOI) | HTML |
| Formula | C42 H28 |
|---|---|
| Calculated formula | C42 H28 |
| SMILES | c12c(c3ccccc3c(c1c(c1c(c2c2ccccc2)cccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Accurate high-resolution single-crystal diffraction data from a Pilatus3 X CdTe detector |
| Authors of publication | Krause, Lennard; Tolborg, Kasper; Grønbech, Thomas Bjørn Egede; Sugimoto, Kunihisa; Iversen, Bo Brummerstedt; Overgaard, Jacob |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2020 |
| Journal volume | 53 |
| Journal issue | 3 |
| Pages of publication | 635 |
| a | 26.7958 ± 0.0018 Å |
| b | 7.1586 ± 0.0005 Å |
| c | 14.1598 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2716.1 ± 0.3 Å3 |
| Cell temperature | 20 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 64 |
| Hermann-Mauguin space group symbol | C m c e |
| Hall space group symbol | -C 2ac 2 |
| Residual factor for all reflections | 0.038 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for all reflections included in the refinement | 0.025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256219 (current) | 2020-09-08 | cif/ hkl/ Adding structures of 2300670 via cif-deposit CGI script. |
2300670.cif 2300670.hkl |
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Users of the data should acknowledge the original authors of the
structural data.