Information card for entry 7130621

Structure parameters

• Formula: C16 H38 Al N S3
• Calculated formula: C16 H38 Al N S3
• Title of publication: Visible-light-promoted iron catalyzed C–H functionalization of 1,4-naphthoquinones via oxidative coupling with sulfoximines
• Authors of publication: Sharma, Alpa; Kour, Harpreet; Kour, Jaspreet; Kamal, Kamal; Sawant, Sanghapal D.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.6677 ± 0.0006 Å
• b: 16.6259 ± 0.0012 Å
• c: 22.4682 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4358.5 ± 0.5 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.0757
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No