Information card for entry 4515673

Structure parameters

• Formula: C27 H36 I4 N2 S
• Calculated formula: C27 H36 I4 N2 S
• SMILES: [I]([I][I]I)[S]=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(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: 10.6361 ± 0.001 Å
• b: 16.8158 ± 0.0014 Å
• c: 19.6467 ± 0.0018 Å
• α: 91.7164 ± 0.0011°
• β: 105.424 ± 0.002°
• γ: 93.774 ± 0.002°
• Cell volume: 3375.9 ± 0.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No