Information card for entry 2204931

Structure parameters

• Chemical name: 4-(3,4-Methylenedioxyphenoxy)phthalonitrile
• Formula: C15 H8 N2 O3
• Calculated formula: C15 H8 N2 O3
• SMILES: C(#N)c1c(C#N)cc(cc1)Oc1cc2c(cc1)OCO2
• Title of publication: 4-(3,4-Methylenedioxyphenoxy)phthalonitrile
• Authors of publication: Ocak Iskeleli, Nazan; Ag̃ar, Ayşen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o158 - o159
• a: 4.0159 ± 0.0003 Å
• b: 23.6948 ± 0.0014 Å
• c: 12.7652 ± 0.0011 Å
• α: 90°
• β: 91.642 ± 0.007°
• γ: 90°
• Cell volume: 1214.19 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes