Information card for entry 7225490

Structure parameters

• Formula: C10 H10 N4 O2
• Calculated formula: C10 H10 N4 O2
• SMILES: n1ncn(c1)/N=C/c1c(c(ccc1)OC)O
• Title of publication: 1,2,4-Triazole-based molecular switches: crystal structures, Hirshfeld surface analysis and optical properties
• Authors of publication: Safin, Damir A.; Robeyns, Koen; Garcia, Yann
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 38
• Pages of publication: 7284
• a: 19.9241 ± 0.0013 Å
• b: 19.9241 ± 0.0013 Å
• c: 5.1153 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2030.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No