Information card for entry 2216829

Structure parameters

• Common name: <i>ortho</i>-Iodo-benzylbromide
• Chemical name: 1-Bromomethyl-2-iodobenzene
• Formula: C7 H6 Br I
• Calculated formula: C7 H6 Br I
• SMILES: Ic1c(cccc1)CBr
• Title of publication: 1-Bromomethyl-2-iodobenzene
• Authors of publication: Betz, Richard; Klüfers, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4753 - o4753
• a: 8.7569 ± 0.0002 Å
• b: 12.0237 ± 0.0004 Å
• c: 8.5351 ± 0.0003 Å
• α: 90°
• β: 114.777 ± 0.002°
• γ: 90°
• Cell volume: 815.94 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.036
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes