Information card for entry 2210327

Structure parameters

• Chemical name: naphthalene-2,7-diol–2,5-di-4-pyridyl-1,3,4-oxadiazole (1/1)
• Formula: C22 H16 N4 O3
• Calculated formula: C22 H16 N4 O3
• SMILES: o1c(nnc1c1ccncc1)c1ccncc1.Oc1cc2c(cc1)ccc(O)c2
• Title of publication: 1:1 Cocrystal of naphthalene-2,7-diol and 2,5-di-4-pyridyl-1,3,4-oxadiazole
• Authors of publication: Wang, Yong-Tao; Tang, Gui-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3833 - o3834
• a: 11.025 ± 0.002 Å
• b: 8.1452 ± 0.0016 Å
• c: 40.417 ± 0.008 Å
• α: 90°
• β: 91.4 ± 0.03°
• γ: 90°
• Cell volume: 3628.4 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1046
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes