Information card for entry 1559869

Structure parameters

• Common name: Keinan-43 polymorph B
• Chemical name: Decakis(t-butylsulfido)corannulene
• Formula: C60 H90 S10
• Calculated formula: C60 H90 S10
• SMILES: S(c1c2c3c4c(c1SC(C)(C)C)c(SC(C)(C)C)c(SC(C)(C)C)c1c(SC(C)(C)C)c(SC(C)(C)C)c5c(SC(C)(C)C)c(c(c(c2SC(C)(C)C)SC(C)(C)C)c3c5c41)SC(C)(C)C)C(C)(C)C
• Title of publication: Flat corannulene: when a transition state becomes a stable molecule
• Authors of publication: Solel, Ephrath; Pappo, Doron; Reany, Ofer; Mejuch, Tom; Gershoni-Poranne, Renana; Botoshansky, Mark; Stanger, Amnon; Keinan, Ehud
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 48
• Pages of publication: 13015 - 13025
• a: 10.37 ± 0.002 Å
• b: 21.376 ± 0.004 Å
• c: 14.87 ± 0.003 Å
• α: 90°
• β: 90.74 ± 0.02°
• γ: 90°
• Cell volume: 3295.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.2521
• Residual factor for significantly intense reflections: 0.0968
• Weighted residual factors for significantly intense reflections: 0.2413
• Weighted residual factors for all reflections included in the refinement: 0.3063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No