Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108946
Preview
| Coordinates | 2108946.cif |
|---|---|
| Structure factors | 2108946.hkl |
| Original IUCr paper | HTML |
| Formula | C15 H12 |
|---|---|
| Calculated formula | C15 H12 |
| SMILES | c1cccc2cc3ccccc3c(c12)C |
| Title of publication | The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene |
| Authors of publication | Bakowicz, Julia; Turowska-Tyrk, Ilona |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 8.7976 ± 0.0003 Å |
| b | 14.331 ± 0.007 Å |
| c | 7.986 ± 0.0003 Å |
| α | 90° |
| β | 96.276 ± 0.003° |
| γ | 90° |
| Cell volume | 1000.8 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Cell measurement pressure | 100000 kPa |
| Ambient diffracton pressure | 100000 kPa |
| Number of distinct elements | 2 |
| 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 | 0.1129 |
| Residual factor for significantly intense reflections | 0.0849 |
| Weighted residual factors for significantly intense reflections | 0.2291 |
| Weighted residual factors for all reflections included in the refinement | 0.2643 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273774 (current) | 2022-03-18 | cif/ hkl/ Adding structures of 2108946, 2108947, 2108948, 2108949, 2108950, 2108951, 2108952, 2108953, 2108954, 2108955 via cif-deposit CGI script. |
2108946.cif 2108946.hkl |
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.