Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545554
Preview
| Coordinates | 1545554.cif |
|---|---|
| Structure factors | 1545554.hkl |
| Original paper (by DOI) | HTML |
| Common name | VAZO-88 |
|---|---|
| Chemical name | (<i>E</i>)-1,1'-(Diazene-1,2-diyl)bis(cyclohexane-1-carbonitrile) |
| Formula | C14 H20 N4 |
| Calculated formula | C14 H20 N4 |
| SMILES | N(=N/C1(C#N)CCCCC1)\C1(C#N)CCCCC1 |
| Title of publication | (<i>E</i>)-1,1'-(Diazene-1,2-diyl)bis(cyclohexane-1-carbonitrile) |
| Authors of publication | Begum, Farzana; Twamley, Brendan; Baker, Robert J. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 3 |
| Pages of publication | x170369 |
| a | 5.874 ± 0.0019 Å |
| b | 21.077 ± 0.007 Å |
| c | 5.974 ± 0.002 Å |
| α | 90° |
| β | 110.372 ± 0.013° |
| γ | 90° |
| Cell volume | 693.4 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.061 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1571 |
| Weighted residual factors for all reflections included in the refinement | 0.1595 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194186 (current) | 2017-03-11 | cif/ hkl/ Adding structures of 1545554 via cif-deposit CGI script. |
1545554.cif 1545554.hkl |
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.