Information card for entry 4081768

Structure parameters

• Formula: C53 H38 Al2 B2 Cl12 N4
• Calculated formula: C53 H38 Al2 B2 Cl12 N4
• SMILES: ClB([n]1c2ccccc2cc2ccccc12)N1c2ccccc2C(c2ccccc12)C1c2c(N(c3c1cccc3)B(Cl)[n]1c3ccccc3cc3ccccc13)cccc2.[Cl-][Al](Cl)(Cl)Cl.[Cl-][Al](Cl)(Cl)Cl.ClCCl
• Title of publication: [(acridine)BCl2]+: A Borenium Cation That Is a Strong Boron- and Carbon-Based Lewis Acid
• Authors of publication: Clark, Ewan R.; Ingleson, Michael J.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 22
• Pages of publication: 6712
• a: 10.0412 ± 0.0008 Å
• b: 14.9099 ± 0.0009 Å
• c: 20.4201 ± 0.0016 Å
• α: 102.496 ± 0.006°
• β: 100.181 ± 0.007°
• γ: 102.227 ± 0.006°
• Cell volume: 2836.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.2219
• Weighted residual factors for all reflections included in the refinement: 0.2392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No