Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4003591
Preview
| Coordinates | 4003591.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H28 F8 N2 O4 |
|---|---|
| Calculated formula | C42 H28 F8 N2 O4 |
| Title of publication | Side Chain Regioisomers that Dictate Optical Properties and Mechanofluorochromism through Crystal Packing |
| Authors of publication | Sharber, Seth A.; Thomas, Samuel W. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2020 |
| a | 13.198 ± 0.0013 Å |
| b | 9.1099 ± 0.0009 Å |
| c | 15.1637 ± 0.0014 Å |
| α | 90° |
| β | 107.904 ± 0.002° |
| γ | 90° |
| Cell volume | 1734.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0891 |
| Residual factor for significantly intense reflections | 0.0708 |
| Weighted residual factors for significantly intense reflections | 0.1949 |
| Weighted residual factors for all reflections included in the refinement | 0.218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253402 (current) | 2020-06-25 | cif/ Adding structures of 4003591 via cif-deposit CGI script. |
4003591.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.