Information card for entry 4513741

Structure parameters

• Formula: C25.57 H21.14 Cl1.13 N2 O2
• Calculated formula: C25.568 H21.136 Cl1.136 N2 O2
• Title of publication: Brønsted Acid Cocatalysis in Copper(I)-Photocatalyzed α-Amino C‒H Bond Functionalization
• Authors of publication: Nicholls, Thomas P.; Constable, Grace E.; Robertson, Johnathon C.; Gardiner, Michael G.; Bissember, Alex C.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 451
• a: 12.2626 ± 0.0003 Å
• b: 7.2788 ± 0.0002 Å
• c: 12.3394 ± 0.0003 Å
• α: 90°
• β: 104.51 ± 0.002°
• γ: 90°
• Cell volume: 1066.25 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0477
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No