Information card for entry 2205290

Structure parameters

• Chemical name: 4-Chloro-3-(2,3,5-trimethylphenoxy)phthalonitrile
• Formula: C17 H13 Cl N2 O
• Calculated formula: C17 H13 Cl N2 O
• SMILES: c1(c(c(cc(c1)C)C)C)Oc1c(cc(c(c1)C#N)C#N)Cl
• Title of publication: 4-Chloro-3-(2,3,5-trimethylphenoxy)phthalonitrile
• Authors of publication: Yazıcı, Serap; Akdemir, Nesuhi; Ağar, Erbil; Kantar, Cihan; Şenel, İsmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o782 - o783
• a: 12.6986 ± 0.0008 Å
• b: 12.5724 ± 0.0006 Å
• c: 18.9151 ± 0.001 Å
• α: 90°
• β: 95.635 ± 0.004°
• γ: 90°
• Cell volume: 3005.2 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes