Information card for entry 2212345

Structure parameters

• Chemical name: 4-(m-Tolyloxy)phthalonitrile
• Formula: C15 H10 N2 O
• Calculated formula: C15 H10 N2 O
• SMILES: C(#N)c1c(C#N)ccc(c1)Oc1cccc(c1)C
• Title of publication: 4-(<i>m</i>-Tolyloxy)phthalonitrile
• Authors of publication: Ocak Ískeleli, Nazan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o997 - o998
• a: 11.5424 ± 0.0008 Å
• b: 8.5941 ± 0.0005 Å
• c: 14.4206 ± 0.0011 Å
• α: 90°
• β: 120.223 ± 0.005°
• γ: 90°
• Cell volume: 1236.03 ± 0.16 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: 0.0629
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes