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Information card for entry 7217445
Preview
Coordinates | 7217445.cif |
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Original paper (by DOI) | HTML |
Formula | C7 H3 Cl2 N2 S2 |
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Calculated formula | C7 H3 Cl2 N2 S2 |
SMILES | C1(=NSS[N]1)c1c(Cl)ccc(Cl)c1 |
Title of publication | Weakening of the π*‒π* dimerisation in 1,2,3,5-dithiadiazolyl radicals: structural, EPR, magnetic and computational studies of dichlorophenyl dithiadiazolyls, Cl2C6H3CNSSN |
Authors of publication | Constantinides, Christos P.; Eisler, Dana J.; Alberola, A.; Carter, Emma; Murphy, Damien M.; Rawson, Jeremy M. |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 31 |
Pages of publication | 7298 |
a | 7.3271 ± 0.0002 Å |
b | 10.3563 ± 0.0003 Å |
c | 24.6666 ± 0.0007 Å |
α | 88.096 ± 0.002° |
β | 81.458 ± 0.002° |
γ | 77.009 ± 0.001° |
Cell volume | 1803.6 ± 0.09 Å3 |
Cell temperature | 180 ± 2 K |
Ambient diffraction temperature | 180 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.071 |
Residual factor for significantly intense reflections | 0.0491 |
Weighted residual factors for significantly intense reflections | 0.1003 |
Weighted residual factors for all reflections included in the refinement | 0.1119 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7217445.html
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structural data.