Information card for entry 7228307

Structure parameters

• Chemical name: 5-(2,6-dichlorobenzyl)-1,3,4-oxadiazole-2(3H)-thione, dimethyl sulfoxide solvate
• Formula: C11 H12 Cl2 N2 O2 S2
• Calculated formula: C11 H12 Cl2 N2 O2 S2
• SMILES: O1C(=S)NN=C1Cc1c(Cl)cccc1Cl.S(=O)(C)C
• Title of publication: Complex Electronic interplay of -hole and π-hole interactions in crystals of halogen substituted 1,3,4-oxadiazol-2(3H)-thiones
• Authors of publication: shukla, rahul; Khan, Imtiaz; Ibrar, Aliya; Simpson, Jim; Chopra, Deepak
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 11.9557 ± 0.0004 Å
• b: 13.5378 ± 0.0005 Å
• c: 9.0424 ± 0.0003 Å
• α: 90°
• β: 99.981 ± 0.002°
• γ: 90°
• Cell volume: 1441.4 ± 0.09 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.0382
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No