Information card for entry 7217443

Structure parameters

• Formula: C7 H3 Cl2 N2 S2
• Calculated formula: C7 H3 Cl2 N2 S2
• SMILES: S1S[N]C(=N1)c1c(c(ccc1)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: 7.3579 ± 0.0015 Å
• b: 13.615 ± 0.003 Å
• c: 17.984 ± 0.004 Å
• α: 90°
• β: 101.78 ± 0.03°
• γ: 90°
• Cell volume: 1763.7 ± 0.7 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No