Information card for entry 7111137

Structure parameters

• Formula: C B4 Cl6 O
• Calculated formula: C B4 Cl6 O
• SMILES: [B](B(Cl)Cl)(C#[O])(B(Cl)Cl)B(Cl)Cl
• Title of publication: Synthesis and structures of carbonyl adducts of the boranes B(BX2)3 (X = F, Cl)
• Authors of publication: Jeffery, John C.; Norman, Nicholas C.; Pardoe, Jennifer A. J.; Timms, Peter L.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 23
• Pages of publication: 2367
• a: 11.15 ± 0.005 Å
• b: 11.15 ± 0.005 Å
• c: 7.586 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 816.8 ± 0.7 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 160
• Hermann-Mauguin space group symbol: R 3 m :H
• Hall space group symbol: R 3 -2"
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No