Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7249269
Preview
| Coordinates | 7249269.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,1?-(octa-1,3,5,7-tetrayne-1,8-diyl)dicyclopentanol |
|---|---|
| Formula | C18 H18 O2 |
| Calculated formula | C18 H18 O2 |
| Title of publication | Switching from positive to negative thermal expansion in a tetrayne-diol compound |
| Authors of publication | Sethi, Tapaswini; Das, Dinabandhu |
| Journal of publication | CrystEngComm |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 37 |
| Pages of publication | 5133 - 5137 |
| a | 19.6202 ± 0.0013 Å |
| b | 19.2474 ± 0.0012 Å |
| c | 8.3912 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3168.8 ± 0.3 Å3 |
| Cell temperature | 350 ± 2 K |
| Ambient diffraction temperature | 350 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 41 |
| Hermann-Mauguin space group symbol | A e a 2 |
| Hall space group symbol | A 2 -2ab |
| Residual factor for all reflections | 0.0799 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1607 |
| Weighted residual factors for all reflections included in the refinement | 0.1822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295213 (current) | 2024-10-06 | cif/ Updating files of 7249264, 7249265, 7249266, 7249267, 7249268, 7249269 Original log message: Adding full bibliography for 7249264--7249269.cif. |
7249269.cif |
| 294332 | 2024-09-03 | cif/ Adding structures of 7249264, 7249265, 7249266, 7249267, 7249268, 7249269 via cif-deposit CGI script. |
7249269.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.