Information card for entry 7041651

Structure parameters

• Chemical name: 8,8-dichloro-7,7-dimethyl-7-aza-8-borabicyclo[4.2.0]octa- 1,3,5-trien-7-ium-8-uide
• Formula: C8 H10 B Cl2 N
• Calculated formula: C8 H10 B Cl2 N
• SMILES: Cl[B]1(Cl)c2ccccc2[N]1(C)C
• Title of publication: Replacing C6F5 groups with Cl and H atoms in frustrated Lewis pairs: H2 additions and catalytic hydrogenations.
• Authors of publication: Chernichenko, K.; Kótai, B; Nieger, M.; Heikkinen, S.; Pápai, I; Repo, T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 7
• Pages of publication: 2263 - 2269
• a: 6.838 ± 0.001 Å
• b: 8.394 ± 0.001 Å
• c: 8.943 ± 0.001 Å
• α: 85.04 ± 0.01°
• β: 80.45 ± 0.01°
• γ: 69.04 ± 0.01°
• Cell volume: 472.5 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No