Information card for entry 7225494

Structure parameters

• Formula: C13 H10 N4 O
• Calculated formula: C13 H10 N4 O
• SMILES: n1ncn(c1)/N=C/c1c(ccc2c1cccc2)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: 8.7625 ± 0.0006 Å
• b: 5.8854 ± 0.0004 Å
• c: 11.0081 ± 0.0012 Å
• α: 90°
• β: 91.833 ± 0.007°
• γ: 90°
• Cell volume: 567.41 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No