Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8107507
Preview
| Coordinates | 8107507.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H42 N6 |
|---|---|
| Calculated formula | C22 H42 N6 |
| Title of publication | Crystal structure of trans-N 1,N 8-bis(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane, C22H42N6 |
| Authors of publication | Rabi, Saswata; Dey, Lucky; Rahman, Ismail M. M.; Tiekink, Edward R. T.; Roy, Tapashi Ghosh |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 4 |
| Pages of publication | 599 - 601 |
| a | 8.3115 ± 0.0002 Å |
| b | 8.8263 ± 0.0002 Å |
| c | 9.7688 ± 0.0002 Å |
| α | 111.49 ± 0.002° |
| β | 115.056 ± 0.002° |
| γ | 93.681 ± 0.002° |
| Cell volume | 583.26 ± 0.03 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0486 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1325 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286380 (current) | 2023-09-18 | cif/ Adding structures of 8107507 via cif-deposit CGI script. |
8107507.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.