Information card for entry 2008135

Structure parameters

• Formula: C20 H18 N8 O2
• Calculated formula: C20 H18 N8 O2
• SMILES: n1ccccc1c1nc[nH]n1.n1ccccc1c1nc[nH]n1.Oc1ccc(O)cc1
• Title of publication: A 2:1 co-crystal of 5-(2-pyridyl)-1<i>H</i>-1,2,4-triazole and 1,4-dihydroxybenzene
• Authors of publication: Nieuwenhuyzen, M.; Keirse, R.; Shaw, B.; Vos, J. G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 264 - 266
• a: 20.745 ± 0.002 Å
• b: 9.921 ± 0.001 Å
• c: 9.232 ± 0.001 Å
• α: 90°
• β: 101.15 ± 0.01°
• γ: 90°
• Cell volume: 1864.2 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.085
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No