Information card for entry 4515674

Structure parameters

• Formula: C27 H36 Cl I3 N2 S
• Calculated formula: C27 H36 Cl I3 N2 S
• SMILES: I[I-]Cl.ISc1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C
• Title of publication: Thiourea‒I2 as Lewis Base‒Lewis Acid Cooperative Catalysts for Iodochlorination of Alkene with In Situ-Generated I‒Cl
• Authors of publication: Horibe, Takahiro; Tsuji, Yasutaka; Ishihara, Kazuaki
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 6362
• a: 10.689 ± 0.003 Å
• b: 18.743 ± 0.005 Å
• c: 16.225 ± 0.004 Å
• α: 90°
• β: 102.555 ± 0.005°
• γ: 90°
• Cell volume: 3172.9 ± 1.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• 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: 0.1761
• Residual factor for significantly intense reflections: 0.1261
• Weighted residual factors for significantly intense reflections: 0.3725
• Weighted residual factors for all reflections included in the refinement: 0.3947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.266
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No