Information card for entry 7107048

Structure parameters

• Formula: C22 H28 Cl3 Ga N2
• Calculated formula: C22 H28 Cl3 Ga N2
• SMILES: [Ga](Cl)(Cl)(Cl)=C1N(c2c(cc(cc2C)C)C)CCCN1c1c(C)cc(cc1C)C
• Title of publication: Modelling fundamental arene-borane contacts: spontaneous formation of a dibromoborenium cation driven by interaction between a borane Lewis acid and an arene p system
• Authors of publication: Hassanatu B. Mansaray; Alexander D.R. Rowe; Nicholas Phillips; Jochen Niemeyer; Michael Kelly; David A. Addy; Joshua I. Bates; Simon Aldridge
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12295
• a: 9.3709 ± 0.0001 Å
• b: 16.2052 ± 0.0002 Å
• c: 15.8875 ± 0.0002 Å
• α: 90°
• β: 106.271 ± 0.0007°
• γ: 90°
• Cell volume: 2316 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections: 0.122
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9731
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No