Information card for entry 2203218

Structure parameters

• Chemical name: 4-(4-Benzyloxyphenoxy)phthalonitrile
• Formula: C21 H14 N2 O2
• Calculated formula: C21 H14 N2 O2
• SMILES: N#Cc1cc(Oc2ccc(OCc3ccccc3)cc2)ccc1C#N
• Title of publication: 4-(4-Benzyloxyphenoxy)phthalonitrile
• Authors of publication: Karadayı, Nevzat; Is̨ık, S̨amil; Akdemir, Nesuhi; Ağar, Erbil; Özil, Musa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o254 - o255
• a: 20.149 ± 0.003 Å
• b: 10.8606 ± 0.0008 Å
• c: 7.6424 ± 0.001 Å
• α: 90°
• β: 81.892 ± 0.011°
• γ: 90°
• Cell volume: 1655.7 ± 0.4 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: 0.1181
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes