Information card for entry 2210528

Structure parameters

• Common name: 3-(4-Quinolinoxy)phthalonitrile
• Chemical name: 3-(4-Quinolinoxy)phthalonitrile
• Formula: C17 H9 N3 O
• Calculated formula: C17 H9 N3 O
• SMILES: n1ccc(Oc2c(c(ccc2)C#N)C#N)c2ccccc12
• Title of publication: 3-(Quinolin-4-yloxy)phthalonitrile
• Authors of publication: Xue, Jin-Ping; Cai, Li-Xuan; Yu, Hai-Yan; Chen, Nai-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4585 - o4586
• a: 8.5 ± 0.005 Å
• b: 12.679 ± 0.006 Å
• c: 12.428 ± 0.006 Å
• α: 90°
• β: 99.96 ± 0.02°
• γ: 90°
• Cell volume: 1319.2 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0933
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes