Information card for entry 4514681

Structure parameters

• Formula: C11 H10 I0.96 N O
• Calculated formula: C11 H10 I0.96 N O
• Title of publication: Enantioselective and Regioselective Copper-Catalyzed Borocyanation of 1-Aryl-1,3-Butadienes
• Authors of publication: Jia, Tao; Smith, Marshall J.; Pulis, Alexander P.; Perry, Gregory J. P.; Procter, David J.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 6744
• a: 9.8268 ± 0.0005 Å
• b: 5.6439 ± 0.0003 Å
• c: 9.8652 ± 0.0005 Å
• α: 90°
• β: 99.353 ± 0.005°
• γ: 90°
• Cell volume: 539.86 ± 0.05 ų
• Cell temperature: 99.95 ± 0.17 K
• Ambient diffraction temperature: 99.95 ± 0.17 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.2182
• Weighted residual factors for all reflections included in the refinement: 0.2365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No