Information card for entry 7055789

Structure parameters

• Formula: C6 H9 N3 O2
• Calculated formula: C6 H9 N3 O2
• Title of publication: Supramolecular homochiral helicity and zigzag hydrogen bonded chains in 1,2,4-triazole derived aminoester and aminoacid
• Authors of publication: Dîrtu, Marinela M.; Adarsh, N. N.; Naik, Anil D.; Robeyns, Koen; Garcia, Yann
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 11
• Pages of publication: 9025
• a: 9.025 ± 0.004 Å
• b: 9.025 ± 0.004 Å
• c: 10.2 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 830.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No