Information card for entry 4026163

Structure parameters

• Formula: C6 H2 Br Cl I2
• Calculated formula: C6 H2 Br Cl I2
• SMILES: c1(c(cc(cc1I)Cl)I)Br
• Title of publication: A Hypervalent Pentacoordinate Boron Compound with an N-B-N Three-Center Four-Electron Bond
• Authors of publication: Yuichi Hirano; Satoshi Kojima; Yohsuke Yamamoto
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2123 - 2131
• a: 4.1459 ± 0.0005 Å
• b: 14.1723 ± 0.0016 Å
• c: 15.567 ± 0.0017 Å
• α: 90°
• β: 91.429 ± 0.003°
• γ: 90°
• Cell volume: 914.38 ± 0.18 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No