Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1574887
Preview
| Coordinates | 1574887.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H13 N3 O2 |
|---|---|
| Calculated formula | C21 H13 N3 O2 |
| Title of publication | Isomer-Dependent Reactivity in the Solid State: Topochemical [4+4] vs. [4+2] Cycloaddition Reactions |
| Authors of publication | Lal, Anu; Sureshan, Kana M. |
| Journal of publication | Chemical Science |
| Year of publication | 2025 |
| a | 3.8447 ± 0.0002 Å |
| b | 12.8869 ± 0.0008 Å |
| c | 30.8271 ± 0.0016 Å |
| α | 90° |
| β | 92.189 ± 0.002° |
| γ | 90° |
| Cell volume | 1526.25 ± 0.15 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 4 |
| 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 | 0.0452 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.1054 |
| Weighted residual factors for all reflections included in the refinement | 0.1115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300123 (current) | 2025-06-19 | cif/ Adding structures of 1574887, 1574888 via cif-deposit CGI script. |
1574887.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.