Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7250863
Preview
| Coordinates | 7250863.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H15 N O5 |
|---|---|
| Calculated formula | C12 H15 N O5 |
| Title of publication | Pyrrolidin-1-ium-2-carboxylate·4-hydroxybenzoic acid co-crystal: a novel phase-matchable acentric organic material for efficient second-harmonic generation |
| Authors of publication | Karthick, Subramani; Li, Bing-Xiang; Sridhar, Balasubramanian; Aya, Satoshi; Brahadeeswaran, Srinivasan |
| Journal of publication | CrystEngComm |
| Year of publication | 2025 |
| a | 5.9429 ± 0.0004 Å |
| b | 11.8071 ± 0.0008 Å |
| c | 18.0729 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1268.15 ± 0.15 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0687 |
| Residual factor for significantly intense reflections | 0.0649 |
| Weighted residual factors for significantly intense reflections | 0.1485 |
| Weighted residual factors for all reflections included in the refinement | 0.1504 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.243 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 302173 (current) | 2025-09-18 | cif/ Adding structures of 7250863 via cif-deposit CGI script. |
7250863.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.