Information card for entry 4026764

Structure parameters

• Chemical name: 2b-(2-chloroethyl)-2aH, 2bH-corannulene-2a-yl aluminum tetrachloride
• Formula: C22 H14 Al Cl5
• Calculated formula: C22 H14 Al Cl5
• SMILES: C(CC12[C+]3C=Cc4ccc5ccc6ccc(C=C3)c2c6c5c14)Cl.[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: 11.93 ± 0.004 Å
• b: 14.202 ± 0.005 Å
• c: 12.708 ± 0.004 Å
• α: 90°
• β: 105.706 ± 0.005°
• γ: 90°
• Cell volume: 2072.7 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1184
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No