Information card for entry 2209349

Structure parameters

• Chemical name: Dimethyl 5-(3,4-dicyanophenoxy)isophthalate
• Formula: C18 H12 N2 O5
• Calculated formula: C18 H12 N2 O5
• SMILES: C(#N)c1ccc(cc1C#N)Oc1cc(cc(c1)C(=O)OC)C(=O)OC
• Title of publication: Dimethyl 5-(3,4-dicyanophenoxy)isophthalate
• Authors of publication: Petek, Hande; Akdemir, Nesuhi; Ağar, Erbil; Gümrükçüoğlu, İsmail E.; Şenel, İsmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2111 - o2112
• a: 13.2925 ± 0.0008 Å
• b: 7.2911 ± 0.0003 Å
• c: 16.7695 ± 0.001 Å
• α: 90°
• β: 94.894 ± 0.005°
• γ: 90°
• Cell volume: 1619.32 ± 0.15 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes