Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1548117
Preview
Coordinates | 1548117.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H12 Br2 Cd N4 O2 |
---|---|
Calculated formula | C16 H12 Br2 Cd N4 O2 |
SMILES | [Cd]1(Br)([n]2c[nH]c(=O)c3ccccc23)(Br)([n]2c[nH]c(=O)c3ccccc23)[Br][Cd]([Br]1)([n]1c[nH]c(=O)c2ccccc12)[n]1c[nH]c(=O)c2ccccc12 |
Title of publication | Building inorganic supramolecular architectures using principles adopted from the organic solid state |
Authors of publication | Daković, Marijana; Soldin, Željka; Kukovec, Boris-Marko; Kodrin, Ivan; Aakeröy, Christer B.; Baus, Nea; Rinkovec, Tamara |
Journal of publication | IUCrJ |
Year of publication | 2018 |
Journal volume | 5 |
Journal issue | 1 |
a | 18.259 ± 0.0012 Å |
b | 3.867 ± 0.0002 Å |
c | 24.2737 ± 0.0018 Å |
α | 90° |
β | 95.491 ± 0.006° |
γ | 90° |
Cell volume | 1706.04 ± 0.19 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/a 1 |
Hall space group symbol | -I 2ya |
Residual factor for all reflections | 0.069 |
Residual factor for significantly intense reflections | 0.0551 |
Weighted residual factors for significantly intense reflections | 0.1629 |
Weighted residual factors for all reflections included in the refinement | 0.1769 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1548117.html
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.