Information card for entry 2005185

Structure parameters

• Formula: C12 H11 Br4 N O2
• Calculated formula: C12 H11 Br4 N O2
• SMILES: N#C[C@]12[C@H]3OC(O[C@H]3[C@H]3[C@@H]([C@H]1C2(Br)Br)C3(Br)Br)(C)C
• Title of publication: (3a<i>R</i>,3b<i>S</i>,4a<i>R</i>,4b<i>R</i>,5a<i>R</i>,5b<i>S</i>)-4,4,8,8-Tetrabromo-2,2-dimethylperhydrodicyclopropa[<i>e</i>,<i>g</i>][1,3]benzodioxole-3b-carbonitrile
• Authors of publication: Banwell, M. G.; Forman, G. S.; Hockless, D. C. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1804 - 1806
• a: 6.322 ± 0.001 Å
• b: 13.476 ± 0.001 Å
• c: 9.115 ± 0.002 Å
• α: 90°
• β: 106.54 ± 0.01°
• γ: 90°
• Cell volume: 744.4 ± 0.2 ų
• Cell temperature: 213 ± 1 K
• Ambient diffraction temperature: 213 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0325
• Goodness-of-fit parameter for significantly intense reflections: 2.798
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No