Information card for entry 2217632

Structure parameters

• Chemical name: 3-(m-Tolyloxy)phthalonitrile
• Formula: C15 H10 N2 O
• Calculated formula: C15 H10 N2 O
• SMILES: O(c1c(C#N)c(C#N)ccc1)c1cc(ccc1)C
• Title of publication: 3-(<i>m</i>-Tolyloxy)phthalonitrile
• Authors of publication: Zhang, Xian-Fu; Jia, Dandan; Liu, Qiang; Song, Aijun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o401 - o401
• a: 25.514 ± 0.003 Å
• b: 14.6064 ± 0.0018 Å
• c: 6.6109 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2463.7 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0881
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes