Information card for entry 7152238

Structure parameters

• Common name: sumanene
• Chemical name: sumanene
• Formula: C21 H12
• Calculated formula: C21 H12
• SMILES: c12c3ccc4c1c1c5c6c2c(ccc6Cc5ccc1C4)C3
• Title of publication: Experimental electron density of sumanene, a bowl-shaped fullerene fragment; comparison with the related corannulene hydrocarbon.
• Authors of publication: Mebs, Stefan; Weber, Manuela; Luger, Peter; Schmidt, Bernd M.; Sakurai, Hidehiro; Higashibayashi, Shuhei; Onogi, Satoru; Lentz, Dieter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 2218 - 2222
• a: 16.5754 ± 0.0005 Å
• b: 16.5754 ± 0.0005 Å
• c: 7.5796 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1803.45 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 2
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for all reflections included in the refinement: 0.046
• RFsqd: 0.036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No