Information card for entry 2006767

Structure parameters

• Formula: C30 H24 N10 O2
• Calculated formula: C30 H24 N10 O2
• SMILES: c1cccnc1c1nc(c2ccccn2)[nH]n1.c1c(O)ccc(c1)O.c1cccnc1c1n[nH]c(n1)c1ccccn1
• Title of publication: A 2:1 Co-Crystal of Hydroquinone and 3,5-Bis(2-pyridyl)-1,2,4-triazole
• Authors of publication: Nieuwenhuyzen, M.; Keyes, T. E.; Gallagher, J. F.; Vos, J. G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1873 - 1875
• a: 7.3223 ± 0.0007 Å
• b: 7.6708 ± 0.0006 Å
• c: 13.216 ± 0.001 Å
• α: 105.062 ± 0.009°
• β: 92.139 ± 0.008°
• γ: 110.002 ± 0.009°
• Cell volume: 667.03 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.076
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.123
• Weighted residual factors for significantly intense reflections: 0.107
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No