Information card for entry 7238765

Structure parameters

• Formula: C11 H11 Br2 N2 O2 S2
• Calculated formula: C11 H11 Br N2 O S
• Title of publication: Cu(ii) catalysed chemoselective oxidative transformation of thiourea to thioamidoguanidine/2-aminobenzothiazole
• Authors of publication: Sahoo, Santosh K.; Khatun, Nilufa; Gogoi, Anupal; Deb, Arghya; Patel, Bhisma K.
• Journal of publication: RSC Adv.
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 438
• a: 10.1289 ± 0.0003 Å
• b: 11.2225 ± 0.0003 Å
• c: 11.7532 ± 0.0004 Å
• α: 94.059 ± 0.002°
• β: 112.599 ± 0.002°
• γ: 107.266 ± 0.002°
• Cell volume: 1151.66 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.383
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No