Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4035849
Preview
| Coordinates | 4035849.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H40 |
|---|---|
| Calculated formula | C58 H40 |
| Title of publication | Pyrene-Fused s-Indacene. |
| Authors of publication | Melidonie, Jason; Liu, Junzhi; Fu, Yubin; Weigand, Jan J.; Berger, Reinhard; Feng, Xinliang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 12 |
| Pages of publication | 6633 - 6639 |
| a | 12.23985 ± 0.00013 Å |
| b | 21.8131 ± 0.0002 Å |
| c | 14.46867 ± 0.00014 Å |
| α | 90° |
| β | 99.1751 ± 0.001° |
| γ | 90° |
| Cell volume | 3813.55 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 2 |
| 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 | 0.0556 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1432 |
| Weighted residual factors for all reflections included in the refinement | 0.1492 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227261 (current) | 2019-11-11 | cif/ Adding structures of 4035849 via cif-deposit CGI script. |
4035849.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.