Information card for entry 7209016

Structure parameters

• Common name: 4-o-tolyl-1,2,3,5-dithiadiazolyl
• Formula: C8 H7 N2 S2
• Calculated formula: C8 H7 N2 S2
• SMILES: S1S[N]C(=N1)c1ccccc1C
• 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: 7.8589 ± 0.0016 Å
• b: 14.917 ± 0.003 Å
• c: 55.362 ± 0.011 Å
• α: 90°
• β: 92.445 ± 0.003°
• γ: 90°
• Cell volume: 6484 ± 2 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1679
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No