Information card for entry 7213572

Structure parameters

• Chemical name: 5-(3-methoxybenzyl)-1,3,4-thiadiazole-2(3H)-thione
• Formula: C10 H10 N2 O2 S
• Calculated formula: C10 H10 N2 O2 S
• SMILES: O1C(=S)NN=C1Cc1cc(OC)ccc1
• 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: 8.6916 ± 0.0007 Å
• b: 13.2144 ± 0.0011 Å
• c: 8.9458 ± 0.0007 Å
• α: 90°
• β: 93.96 ± 0.004°
• γ: 90°
• Cell volume: 1025.01 ± 0.14 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No