Information card for entry 2208650

Structure parameters

• Chemical name: 4-(2-tert-Butylphenoxy)phthalonitrile
• Formula: C18 H16 N2 O
• Calculated formula: C18 H16 N2 O
• SMILES: CC(c1c(Oc2cc(c(cc2)C#N)C#N)cccc1)(C)C
• Title of publication: 4-(2-<i>tert</i>-Butylphenoxy)phthalonitrile
• Authors of publication: Ustabaş, Reşat; Çoruh, Ufuk; Akdemir, Nesuhi; Ağar, Erbil; Yavuz, Metin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1216 - o1217
• a: 10.2462 ± 0.001 Å
• b: 9.4543 ± 0.0012 Å
• c: 16.112 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1560.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes