Information card for entry 2204963

Structure parameters

• Chemical name: 4,5-Bis(5-isopropyl-2-methylphenoxy)phthalonitrile
• Formula: C28 H26 N2 O2
• Calculated formula: C28 H26 N2 O2
• SMILES: N#Cc1cc(Oc2cc(ccc2C)C(C)C)c(cc1C#N)Oc1cc(ccc1C)C(C)C
• Title of publication: 4,5-Bis(5-isopropyl-2-methylphenoxy)phthalonitrile
• Authors of publication: Ocak, Nazan; Yavuz, Metin; Işık, Şamil; Akdemir, Nesuhi; Aǧar, Erbil; Özil, Musa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o37 - o39
• a: 15.5339 ± 0.0013 Å
• b: 11.1141 ± 0.0007 Å
• c: 15.7665 ± 0.0015 Å
• α: 90°
• β: 114.061 ± 0.007°
• γ: 90°
• Cell volume: 2485.5 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes