Information card for entry 7106020

Structure parameters

• Formula: C7 H4 Cl N2 S2
• Calculated formula: C7 H4 Cl N2 S2
• SMILES: C1(=NSS[N]1)c1c(Cl)cccc1
• Title of publication: Crystal structures, EPR and magnetic properties of 2-ClC6H4CNSSN and 2,5-Cl2C6H3CNSSN
• Authors of publication: Antonio Alberola; Emma Carter; Christos P. Constantinides; Dana J. Eisler; Damien M. Murphy; Jeremy M. Rawson
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 2532
• a: 9.5948 ± 0.0019 Å
• b: 14.02 ± 0.003 Å
• c: 12.332 ± 0.003 Å
• α: 90°
• β: 91.24 ± 0.03°
• γ: 90°
• Cell volume: 1658.5 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No