Information card for entry 7228309

Structure parameters

• Formula: C9 H7 Br N2 O S
• Calculated formula: C9 H7 Br N2 O S
• 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: 4.7154 ± 0.0004 Å
• b: 11.7528 ± 0.0009 Å
• c: 17.8887 ± 0.0016 Å
• α: 90°
• β: 90.015 ± 0.004°
• γ: 90°
• Cell volume: 991.38 ± 0.14 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No