Information card for entry 2202699

Structure parameters

• Chemical name: 4-(8-Quinolinoxy)phthalonitrile
• Formula: C17 H9 N3 O
• Calculated formula: C17 H9 N3 O
• SMILES: O(c1c2c(ccc1)cccn2)c1ccc(c(C#N)c1)C#N
• Title of publication: 4-(8-Quinolinoxy)phthalonitrile
• Authors of publication: Köysal, Yavuz; Şamil, Işık; Akdemir, Nesuhi; Erbil, Ag̃ar; Mckee, Vickee
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1423 - o1424
• a: 12.751 ± 0.0011 Å
• b: 14.7398 ± 0.0012 Å
• c: 15.0377 ± 0.0013 Å
• α: 90°
• β: 110.324 ± 0.001°
• γ: 90°
• Cell volume: 2650.3 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 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: 0.0746
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes