Information card for entry 4026765

Structure parameters

• Chemical name: 2b-(2-bromoethyl)-2aH, 2bH-corannulene-2a-yl aluminum tetrachloride
• Formula: C22 H14 Al Br Cl4
• Calculated formula: C22 H14 Al Br Cl4
• SMILES: BrCCC12[C+]3C=Cc4c1c1c5c2c(ccc5ccc1cc4)C=C3.[Al](Cl)(Cl)(Cl)[Cl-]
• Title of publication: Selective Surface Decoration of Corannulene
• Authors of publication: Alexander V. Zabula; Cristina Dubceac; Alexander S. Filatov; Marina A. Petrukhina
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9572 - 9576
• a: 9.7555 ± 0.0014 Å
• b: 14.481 ± 0.002 Å
• c: 15.035 ± 0.002 Å
• α: 90°
• β: 93.891 ± 0.003°
• γ: 90°
• Cell volume: 2119.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No