Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1519812
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1519812.cif |
---|
Formula | C12 H8 Fe N2 |
---|---|
Calculated formula | C12 H8 Fe N2 |
SMILES | [Fe]12345678([c]9(C#N)[c]1(C#N)[cH]3[cH]4[cH]29)[cH]1[cH]5[cH]7[cH]8[cH]61 |
Title of publication | C12H8FeN2 |
Authors of publication | Connell, Arthur; Holliman, Peter J.; Male, Louise; Hursthouse, Michael B. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2007 |
Pages of publication | 341 |
a | 6.5148 ± 0.0003 Å |
b | 11.4581 ± 0.0005 Å |
c | 6.8511 ± 0.0002 Å |
α | 90° |
β | 111.601 ± 0.002° |
γ | 90° |
Cell volume | 475.5 ± 0.03 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 11 |
Hermann-Mauguin space group symbol | P 1 21/m 1 |
Hall space group symbol | -P 2yb |
Residual factor for all reflections | 0.0518 |
Residual factor for significantly intense reflections | 0.047 |
Weighted residual factors for significantly intense reflections | 0.1137 |
Weighted residual factors for all reflections included in the refinement | 0.1295 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.393 |
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/1519812.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.