Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108399
Preview
Coordinates | 2108399.cif |
---|---|
Structure factors | 2108399.hkl |
Original paper (by DOI) | HTML |
Formula | C17 H10 O |
---|---|
Calculated formula | C17 H10 O |
SMILES | O=Cc1c2c3c(cc1)ccc1cccc(cc2)c31 |
Title of publication | Structure and piezochromism of pyrene-1-carbaldehyde at high pressure |
Authors of publication | Tchoń, Daniel; Makal, Anna |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2019 |
Journal volume | 75 |
Journal issue | 3 |
a | 6.477 ± 0.002 Å |
b | 8.041 ± 0.002 Å |
c | 10.205 ± 0.003 Å |
α | 109.37 ± 0.03° |
β | 99.57 ± 0.03° |
γ | 100.71 ± 0.03° |
Cell volume | 477.6 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.2634 |
Residual factor for significantly intense reflections | 0.1689 |
Weighted residual factors for significantly intense reflections | 0.3776 |
Weighted residual factors for all reflections included in the refinement | 0.4342 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.4859 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
215299 (current) | 2019-05-18 | cif/ hkl/ Adding structures of 2108394, 2108395, 2108396, 2108397, 2108398, 2108399 via cif-deposit CGI script. |
2108399.cif 2108399.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.