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Information card for entry 4000130
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4000130.cif |
---|
Formula | C40 H30 Fe N12 S2 |
---|---|
Calculated formula | C40 H30 Fe N12 S2 |
SMILES | S=C=N[Fe]12(N=C=S)([n]3ccccc3c3[n]2nc(n3c2cccc(c2)C)c2ccccn2)[n]2ccccc2c2[n]1nc(n2c1cccc(c1)C)c1ccccn1 |
Journal of publication | Chemistry of Materials |
Year of publication | 2002 |
a | 21.851 ± 0.003 Å |
b | 13.4113 ± 0.0015 Å |
c | 16.859 ± 0.003 Å |
α | 90° |
β | 128.153 ± 0.009° |
γ | 90° |
Cell volume | 3885 ± 0.9 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.132 |
Residual factor for significantly intense reflections | 0.0697 |
Weighted residual factors for significantly intense reflections | 0.1789 |
Weighted residual factors for all reflections included in the refinement | 0.2265 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4000130.html
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Users of the data should acknowledge the original authors of the
structural data.