Information card for entry 4133805

Structure parameters

• Formula: C16 H19 N5
• Calculated formula: C16 H19 N5
• SMILES: C(c1c2c(ncn1)nc[nH]2)(CCCC)(c1ccccc1)N
• Title of publication: Electrochemical Synthesis of Hindered Primary and Secondary Amines via Proton-Coupled Electron Transfer
• Authors of publication: Lehnherr, Dan; Lam, Yu-hong; Nicastri, Michael C.; Liu, Jinchu; Newman, Justin A.; Regalado, Erik L.; DiRocco, Daniel A.; Rovis, Tomislav
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 12.4025 ± 0.0007 Å
• b: 8.9323 ± 0.0005 Å
• c: 14.1616 ± 0.0008 Å
• α: 90°
• β: 113.249 ± 0.001°
• γ: 90°
• Cell volume: 1441.47 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 3
• 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: 0.0331
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No