Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4513301
Preview
| Coordinates | 4513301.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12.7 H8.7 N1.3 |
|---|---|
| Calculated formula | C12.7 H8.7 N1.3 |
| Title of publication | Expanding the Scope of Molecular Mixed Crystals Enabled by Three Component Solid Solutions |
| Authors of publication | Lusi, Matteo; Vitorica-Yrezabal, Inigo J.; Zaworotko, Michael J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 8 |
| Pages of publication | 4098 |
| a | 6.7215 ± 0.0009 Å |
| b | 11.7132 ± 0.0009 Å |
| c | 11.4928 ± 0.0009 Å |
| α | 90° |
| β | 95.001 ± 0.01° |
| γ | 90° |
| Cell volume | 901.39 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.131 |
| Residual factor for significantly intense reflections | 0.0792 |
| Weighted residual factors for significantly intense reflections | 0.148 |
| Weighted residual factors for all reflections included in the refinement | 0.1705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513301.cif |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4513301.cif |
| 154543 | 2015-09-05 | cif/ Updating files of 4513301, 4513302, 4513303, 4513304, 4513305, 4513306, 4513307, 4513308, 4513309, 4513310, 4513311, 4513312, 4513313, 4513314, 4513315, 4513316, 4513317, 4513318, 4513319, 4513320, 4513321, 4513322 Original log message: Adding full bibliography for 4513301--4513322.cif. |
4513301.cif |
| 139559 | 2015-06-25 | cif/ Adding structures of 4513301 via cif-deposit CGI script. |
4513301.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.