Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7122149
Preview
| Coordinates | 7122149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H14 O2 |
|---|---|
| Calculated formula | C14 H14 O2 |
| Title of publication | Switching from positive to negative axial thermal expansion in two organic crystalline compounds with similar packing. |
| Authors of publication | Negi, Lalita; Shrivastava, Ashutosh; Das, Dinabandhu |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 76 |
| Pages of publication | 10675 - 10678 |
| a | 5.7075 ± 0.0007 Å |
| b | 7.6016 ± 0.0007 Å |
| c | 28.125 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1220.2 ± 0.2 Å3 |
| Cell temperature | 310 ± 2 K |
| Ambient diffraction temperature | 310 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.148 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.0909 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7122149.cif |
| 228140 | 2019-11-17 | cif/ Updating files of 7122148, 7122149, 7122150, 7122151, 7122152, 7122153, 7122154, 7122155, 7122156, 7122157, 7122158, 7122159, 7122160, 7122161, 7122162, 7122163, 7122164, 7122165, 7122166, 7122167 Original log message: Adding full bibliography for 7122148--7122167.cif. |
7122149.cif |
| 209547 | 2018-08-11 | cif/ Adding structures of 7122148, 7122149, 7122150, 7122151, 7122152, 7122153, 7122154, 7122155, 7122156, 7122157, 7122158, 7122159, 7122160, 7122161, 7122162, 7122163, 7122164, 7122165, 7122166, 7122167 via cif-deposit CGI script. |
7122149.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.