Information card for entry 2212001

Structure parameters

• Chemical name: 4-(2,3-dimethylphenoxy)phthalonitrile
• Formula: C16 H12 N2 O
• Calculated formula: C16 H12 N2 O
• SMILES: C(#N)c1c(C#N)cc(cc1)Oc1cccc(c1C)C
• Title of publication: 4-(2,3-Dimethylphenoxy)phthalonitrile
• Authors of publication: Ağar, Ayşen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o883 - o884
• a: 13.7432 ± 0.0009 Å
• b: 9.3259 ± 0.0005 Å
• c: 21.0744 ± 0.0015 Å
• α: 90°
• β: 94.476 ± 0.006°
• γ: 90°
• Cell volume: 2692.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes