Information card for entry 4515711

Structure parameters

• Formula: C32 H38 N2 O2 S2
• Calculated formula: C32 H38 N2 O2 S2
• SMILES: s1c(/C=C(C(=O)NC(C)(C)C)/C)cc2c1cccc2.s1c(cc2c1cccc2)/C=C(C(=O)NC(C)(C)C)/C
• Title of publication: Iridium-Catalyzed Oxidative Heteroarylation of Arenes and Alkenes: Overcoming the Restriction to Specific Substrates
• Authors of publication: Tan, Guangying; You, Qiulin; You, Jingsong
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 8709
• a: 12.5365 ± 0.0003 Å
• b: 14.4554 ± 0.0004 Å
• c: 17.4788 ± 0.0004 Å
• α: 90°
• β: 103.091 ± 0.003°
• γ: 90°
• Cell volume: 3085.19 ± 0.14 ų
• Cell temperature: 294.05 ± 0.1 K
• Ambient diffraction temperature: 294.05 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.1174
• Residual factor for significantly intense reflections: 0.103
• Weighted residual factors for significantly intense reflections: 0.3134
• Weighted residual factors for all reflections included in the refinement: 0.3425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.438
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No