Information card for entry 4035387

Structure parameters

• Formula: C23 H35 I N2 O2
• Calculated formula: C23 H35 I N2 O2
• SMILES: c1(c(cc(cc1CN(Cc1c(c(cc(c1)C)C)O)CC[N+](C)(C)C)C)C)O.[I-]
• Title of publication: Scorpionate Catalysts for Coupling CO₂ and Epoxides to Cyclic Carbonates: A Rational Design Approach for Organocatalysts.
• Authors of publication: Hong, Mannkyu; Kim, Yoseph; Kim, Hyejin; Cho, Hee Jin; Baik, Mu-Hyun; Kim, Youngjo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9370 - 9380
• a: 11.7016 ± 0.0001 Å
• b: 32.0199 ± 0.0004 Å
• c: 6.8655 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2572.39 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0443
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No