Information card for entry 2208091

Structure parameters

• Chemical name: 4-(Quinolin-4-yloxy)phthalonitrile
• Formula: C17 H9 N3 O
• Calculated formula: C17 H9 N3 O
• SMILES: O(c1c2c(ncc1)cccc2)c1ccc(c(c1)C#N)C#N
• Title of publication: 4-(Quinolin-4-yloxy)phthalonitrile
• Authors of publication: Yu, Hai-Yan; Xue, Jin-Ping; Chen, Nai-Sheng; Huang, Jin-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o480 - o481
• a: 7.1044 ± 0.0005 Å
• b: 15.5318 ± 0.0008 Å
• c: 24.6393 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2718.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes