Information card for entry 7208071

Structure parameters

• Formula: C6 H14 N4
• Calculated formula: C6 H14 N4
• SMILES: CN(C)/C=N/N=C/N(C)C
• Title of publication: Reaction of aminobenzoate esters with N,N′-dimethylformamide azine dihydrochloride: crucial influence of intramolecular hydrogen bonding for the formation of 1,2,4-triazoles
• Authors of publication: Railliet, Antoine P.; Safin, Damir A.; Robeyns, Koen; Garcia, Yann
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 4812
• a: 10.674 ± 0.002 Å
• b: 10.9232 ± 0.0013 Å
• c: 8.796 ± 0.002 Å
• α: 90°
• β: 125.04 ± 0.03°
• γ: 90°
• Cell volume: 839.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0546
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No