Information card for entry 4128104

Structure parameters

• Formula: C9 H16 N6
• Calculated formula: C9 H16 N6
• SMILES: C1CC[NH+]=C2N1CCCN2.c1[n-]ncn1
• 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: 7.7496 ± 0.0008 Å
• b: 19.7233 ± 0.0015 Å
• c: 7.5396 ± 0.0008 Å
• α: 90°
• β: 114.514 ± 0.014°
• γ: 90°
• Cell volume: 1048.5 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No