Information card for entry 2229274

Structure parameters

• Chemical name: 1,3,5,7-Tetrabromoadamantane
• Formula: C10 H12 Br4
• Calculated formula: C10 H12 Br4
• SMILES: BrC12CC3(Br)CC(Br)(C1)CC(Br)(C2)C3
• Title of publication: 1,3,5,7-Tetrabromoadamantane
• Authors of publication: Zhang, You-Ming; Cao, Cheng; Lu, Yan-Yun; Zhang, Qin-Sheng; Wei, Tai-Bao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o286
• a: 11.7669 ± 0.0004 Å
• b: 9.0612 ± 0.0003 Å
• c: 12.1493 ± 0.0004 Å
• α: 90°
• β: 98.529 ± 0.002°
• γ: 90°
• Cell volume: 1281.06 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0515
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes