Information card for entry 1559868

Structure parameters

• Common name: Keinan-31
• Chemical name: Pentakis(t-butylsulfido)corannulene
• Formula: C40 H50 S5
• Calculated formula: C40 H50 S5
• SMILES: S(c1cc2c(SC(C)(C)C)cc3c(SC(C)(C)C)cc4c(SC(C)(C)C)cc5c(SC(C)(C)C)cc1c1c2c3c4c51)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: 20.235 ± 0.004 Å
• b: 6.783 ± 0.001 Å
• c: 27.996 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3842.6 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2085
• Weighted residual factors for all reflections included in the refinement: 0.2449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No