Information card for entry 4513743

Structure parameters

• Formula: C18 H14 Br N3
• Calculated formula: C18 H14 Br N3
• SMILES: Brc1cc2C(C#N)(C(c3ccccc3)CN(c2cc1)C)C#N
• 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: 8.6369 ± 0.0003 Å
• b: 26.751 ± 0.0008 Å
• c: 6.9978 ± 0.0002 Å
• α: 90°
• β: 106.79 ± 0.001°
• γ: 90°
• Cell volume: 1547.89 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No