Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7235712
Preview
| Coordinates | 7235712.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H19 N O |
|---|---|
| Calculated formula | C21 H19 N O |
| Title of publication | Efficient synthesis of pyrene-1-carbothioamides and carboxamides. Tunable solid-state fluorescence of pyrene-1-carboxamides |
| Authors of publication | Wrona-Piotrowicz, Anna; Zakrzewski, Janusz; Métivier, Rémi; Brosseau, Arnaud; Makal, Anna; Woźniak, Krzysztof |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 99 |
| Pages of publication | 56003 |
| a | 13.5079 ± 0.0004 Å |
| b | 11.104 ± 0.0004 Å |
| c | 10.4205 ± 0.0003 Å |
| α | 90° |
| β | 97.455 ± 0.003° |
| γ | 90° |
| Cell volume | 1549.78 ± 0.09 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0492 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1136 |
| Weighted residual factors for all reflections included in the refinement | 0.1212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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 |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7235712.cif |
| 288501 | 2023-12-22 | Corrected the misspelt variants of the '_iucr_refine_instructions_details' data name in multiple entries. |
7235712.cif |
| 233245 | 2019-11-23 | cif/ Adding structures of 7235712 via cif-deposit CGI script. |
7235712.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.