Test Crystallography Open Database
- TESTCOD Home
- Accessing TESTCOD Data
- Add Your Data
- Documentation
Information card for entry 4500024
Preview
| Coordinates | 4500024.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H7 N2 O |
|---|---|
| Calculated formula | C8 H7 N2 O |
| Title of publication | Cooperativity in Solid-State Squaramides |
| Authors of publication | Prohens, Rafel; Portell, Anna; Puigjaner, Cristina; Tomàs, Salvador; Fujii, Kotaro; Harris, Kenneth D. M.; Alcobé, Xavier; Font-Bardia, Mercè; Barbas, Rafael |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 9 |
| Pages of publication | 3725 - 3730 |
| a | 6.03426 ± 0.00025 Å |
| b | 10.9211 ± 0.0005 Å |
| c | 11.9179 ± 0.0006 Å |
| α | 93.0202 ± 0.0026° |
| β | 103.176 ± 0.0026° |
| γ | 92.4776 ± 0.0034° |
| Cell volume | 762.43 ± 0.06 Å3 |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| RFsqd | 0.12563 |
| Goodness-of-fit parameter for all reflections | 2.3 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5406 Å |
| Diffraction radiation type | Kα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 1318 (current) | 2025-07-01 | cif/ Adding structures of 4500024 via cif-deposit CGI script. |
4500024.cif |
All data in the TESTCOD 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.