Information card for entry 4127854

Structure parameters

• Common name: C80
• Chemical name: N,N',N'',N''',N'''-pentakis(2,6-diisopropylphenyl)pentanaphtho [3,4,4a,5,6-bcde:3,4,4a,5,6-ghij:3,4,4a,5,6-lmno:3,4,4a,5,6- qrst:3,4,4a,5,6-vwxy]circumcorannulene-4,5:8,9:1,20:12,13:16,17- pentakis(dicarboximide)
• Formula: C140 H95 N5 O10
• Calculated formula: C140 H95 N5 O10
• Title of publication: Synthesis of a Carbon Nanocone by Cascade Annulation.
• Authors of publication: Shoyama, Kazutaka; Würthner, Frank
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 33
• Pages of publication: 13008 - 13012
• a: 20.0998 ± 0.0009 Å
• b: 23.9062 ± 0.001 Å
• c: 38.7241 ± 0.0016 Å
• α: 90°
• β: 91.72 ± 0.002°
• γ: 90°
• Cell volume: 18598.9 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1199
• Residual factor for significantly intense reflections: 0.1007
• Weighted residual factors for significantly intense reflections: 0.3224
• Weighted residual factors for all reflections included in the refinement: 0.3459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.31
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No