Information card for entry 7213574

Structure parameters

• Chemical name: 5-(2-methoxyphenethyl)-1,3,4-thiadiazole-2(3H)-thione
• Formula: C11 H12 N2 O2 S
• Calculated formula: C11 H12 N2 O2 S
• SMILES: O1C(=S)NN=C1CCc1c(OC)cccc1
• Title of publication: Similarities and differences in the crystal packing of methoxybenzyl and methoxyphenylethyl-1,3,4-oxadiazole-2(3H)-thiones
• Authors of publication: Khan, Imtiaz; Ibrar, Aliya; Simpson, Jim
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 164
• a: 9.8668 ± 0.0008 Å
• b: 6.9888 ± 0.0006 Å
• c: 16.1978 ± 0.0013 Å
• α: 90°
• β: 98.855 ± 0.004°
• γ: 90°
• Cell volume: 1103.64 ± 0.16 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 2 K
• Number of distinct elements: 5
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No