Information card for entry 7213109

Structure parameters

• Formula: C15.5 H11.5 Cl1.5 N3 O
• Calculated formula: C15.5 H11.5 Cl1.5 N3 O
• SMILES: Oc1cc(nc(c1)c1ncccc1)c1ncccc1.O=c1cc([nH]c(c1)c1ncccc1)c1ncccc1.ClC(Cl)Cl
• Title of publication: Tautomerism of 4-hydroxyterpyridine in the solid, solution and gas phases: an X-ray, FT-IR and NMR study
• Authors of publication: Murguly, Elisa; Norsten, Tyler B.; Branda, Neil
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 12
• Pages of publication: 2789
• a: 13.0933 ± 0.0005 Å
• b: 23.0093 ± 0.0008 Å
• c: 10.3128 ± 0.001 Å
• α: 90°
• β: 111.328 ± 0.005°
• γ: 90°
• Cell volume: 2894.1 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• 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: 0.0875
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections: 0.1415
• Weighted residual factors for significantly intense reflections: 0.1241
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for significantly intense reflections: 1.114
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No