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Information card for entry 7217447
Preview
Coordinates | 7217447.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)c1cc(cc(c1)Cl)Cl |
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 | 7.2604 ± 0.0015 Å |
b | 20.872 ± 0.004 Å |
c | 36.565 ± 0.007 Å |
α | 98.49 ± 0.03° |
β | 95.63 ± 0.03° |
γ | 95.1 ± 0.03° |
Cell volume | 5424 ± 2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.1763 |
Residual factor for significantly intense reflections | 0.1437 |
Weighted residual factors for significantly intense reflections | 0.2447 |
Weighted residual factors for all reflections included in the refinement | 0.2565 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.324 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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