Information card for entry 7209015

Structure parameters

• Common name: 4-m-tolyl-1,2,3,5-dithiadiazolyl
• Formula: C8 H7 N2 S2
• Calculated formula: C8 H7 N2 S2
• SMILES: C1(=NSS[N]1)c1cc(ccc1)C
• Title of publication: Preparation and crystal structures of the isomeric series 4-tolyl-1,2,3,5-dithiadiazolyl, (o-MeC6H4CNSSN)2, (m-MeC6H4CNSSN)2 and (p-MeC6H4CNSSN)2
• Authors of publication: Beldjoudi, Yassine; Haynes, Delia A.; Hayward, John J.; Manning, Wallace J.; Pratt, Douglas R.; Rawson, Jeremy M.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1107
• a: 5.9118 ± 0.0012 Å
• b: 13.36 ± 0.003 Å
• c: 10.963 ± 0.002 Å
• α: 90°
• β: 105.11 ± 0.03°
• γ: 90°
• Cell volume: 835.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No