Information card for entry 2236487

Structure parameters

• Chemical name: 5-(4-Hexyl-1<i>H</i>-1,2,3-triazol-1-yl)-2,1,3-benzoxadiazole
• Formula: C14 H17 N5 O
• Calculated formula: C14 H17 N5 O
• SMILES: o1nc2c(n1)cc(n1nnc(c1)CCCCCC)cc2
• Title of publication: 5-(4-Hexyl-1<i>H</i>-1,2,3-triazol-1-yl)-2,1,3-benzoxadiazole
• Authors of publication: Key, Jessie A.; Cairo, Christopher W.; Ferguson, Michael J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3128 - o3129
• a: 5.3604 ± 0.0008 Å
• b: 7.8585 ± 0.0011 Å
• c: 16.357 ± 0.002 Å
• α: 87.4656 ± 0.0017°
• β: 86.2519 ± 0.0016°
• γ: 85.624 ± 0.0017°
• Cell volume: 685.02 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes