Information card for entry 7208072

Structure parameters

• Formula: C15 H25 N5 O2
• Calculated formula: C15 H25 N5 O2
• 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: 8.0454 ± 0.0005 Å
• b: 8.9859 ± 0.0019 Å
• c: 13.0298 ± 0.0017 Å
• α: 92.702 ± 0.014°
• β: 100.424 ± 0.01°
• γ: 115.058 ± 0.014°
• Cell volume: 831.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No