Information card for entry 2210693

Structure parameters

• Chemical name: Naphthalene-2,7-diol–1,2,4-triazole (2/1)
• Formula: C22 H19 N3 O4
• Calculated formula: C22 H19 N3 O4
• SMILES: Oc1cc2c(cc1)ccc(O)c2.Oc1cc2c(cc1)ccc(O)c2.n1cn[nH]c1
• Title of publication: Naphthalene-2,7-diol–1,2,4-triazole (2/1)
• Authors of publication: Wang, Yong-Tao; Tang, Gui-Mei; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4429 - o4430
• a: 20.754 ± 0.004 Å
• b: 5.89 ± 0.001 Å
• c: 16.273 ± 0.004 Å
• α: 90°
• β: 101.682 ± 0.006°
• γ: 90°
• Cell volume: 1948 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.208
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.215
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes