Information card for entry 4128105

Structure parameters

• Formula: C15 H27 N5
• Calculated formula: C15 H27 N5
• SMILES: N1C(CCC2(C)C1=[NH+]C(CC2)(C)C)(C)C.[n-]1ncnc1
• Title of publication: Taming Ambident Triazole Anions: Regioselective Ion Pairing Catalyzes Direct N-Alkylation with Atypical Regioselectivity.
• Authors of publication: Dale, Harvey J. A.; Hodges, George R.; Lloyd-Jones, Guy C
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 17
• Pages of publication: 7181 - 7193
• a: 13.4569 ± 0.0004 Å
• b: 12.842 ± 0.0005 Å
• c: 9.2876 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1605.02 ± 0.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No