Information card for entry 2202787

Structure parameters

• Chemical name: 4-[2-Isopropyl-5-methylphenoxy]phthalonitrile
• Formula: C18 H16 N2 O
• Calculated formula: C18 H16 N2 O
• SMILES: N#Cc1c(C#N)cc(cc1)Oc1c(C(C)C)ccc(c1)C
• Title of publication: 4-(2-Isopropyl-5-methylphenoxy)phthalonitrile
• Authors of publication: Atalay, Şehriman; Aǧar, Ayşen; Akdemir, Nesuhi; Aǧar, Erbil
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1111 - o1112
• a: 11.424 ± 0.002 Å
• b: 10.223 ± 0.0012 Å
• c: 13.669 ± 0.002 Å
• α: 90°
• β: 102.406 ± 0.001°
• γ: 90°
• Cell volume: 1559.1 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1962
• Weighted residual factors for all reflections included in the refinement: 0.2187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes