Information card for entry 2203184

Structure parameters

• Formula: C28 H28 N2 O2
• Calculated formula: C28 H28 N2 O2
• SMILES: c1(c(cc(c(c1)Oc1cc(ccc1C(C)C)C)Oc1cc(ccc1C(C)C)C)C#N)C#N
• Title of publication: C—H···π interactions in 4,5-bis(2-isopropyl-5-methylphenoxy)phthalonitrile
• Authors of publication: Atalay, Şehriman; Çoruh, Ufuk; Akdemir, Nesuhi; Aǧar, Erbil
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o303 - o305
• a: 9.268 ± 0.009 Å
• b: 10.15 ± 0.01 Å
• c: 13.115 ± 0.013 Å
• α: 93.919 ± 0.008°
• β: 101.078 ± 0.008°
• γ: 95.278 ± 0.008°
• Cell volume: 1201 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes