Information card for entry 2229453

Structure parameters

• Chemical name: 4,5-Bis(2,4-di-<i>tert</i>-butylphenoxy)phthalonitrile
• Formula: C36 H44 N2 O2
• Calculated formula: C36 H44 N2 O2
• SMILES: N#Cc1cc(Oc2ccc(cc2C(C)(C)C)C(C)(C)C)c(cc1C#N)Oc1ccc(cc1C(C)(C)C)C(C)(C)C
• Title of publication: 4,5-Bis(2,4-di-<i>tert</i>-butylphenoxy)phthalonitrile
• Authors of publication: van Tonder, Johannes H.; Muller, Theunis J.; Bezuidenhoudt, Barend C. B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o705 - o706
• a: 10.9468 ± 0.0003 Å
• b: 11.0416 ± 0.0004 Å
• c: 15.3133 ± 0.0005 Å
• α: 99.719 ± 0.001°
• β: 102.996 ± 0.001°
• γ: 110.963 ± 0.001°
• Cell volume: 1619.71 ± 0.09 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 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: 0.0803
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes