Information card for entry 4131749

Structure parameters

• Formula: C14 H17 Cl N2
• Calculated formula: C14 H17 Cl N2
• SMILES: Clc1cc(ccc1n1nc(cc1)C)C(C)(C)C
• Title of publication: Cation Radical Accelerated Nucleophilic Aromatic Substitution via Organic Photoredox Catalysis.
• Authors of publication: Tay, Nicholas E. S.; Nicewicz, David A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 45
• Pages of publication: 16100 - 16104
• a: 8.1835 ± 0.0006 Å
• b: 14.6901 ± 0.001 Å
• c: 11.1371 ± 0.0008 Å
• α: 90°
• β: 90.394 ± 0.004°
• γ: 90°
• Cell volume: 1338.83 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0368
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No