Information card for entry 2206334

Structure parameters

• Chemical name: 4-(2,3,5-Trimethylphenoxy)phthalonitrile
• Formula: C17 H14 N2 O
• Calculated formula: C17 H14 N2 O
• SMILES: O(c1cc(cc(c1C)C)C)c1cc(c(C#N)cc1)C#N
• Title of publication: 4-(2,3,5-Trimethylphenoxy)phthalonitrile
• Authors of publication: Akbal, Tufan; Akdemir, Nesuhi; Ağar, Erbil; Kantar, Cihan; Erdönmez, Ahmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2630 - o2631
• a: 7.8929 ± 0.0008 Å
• b: 29.415 ± 0.004 Å
• c: 12.4679 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2894.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes