Information card for entry 2206050

Structure parameters

• Chemical name: Benzyl 2-(3,4-dicyanophenoxy)benzoate
• Formula: C22 H14 N2 O3
• Calculated formula: C22 H14 N2 O3
• SMILES: c1ccc(cc1)COC(=O)c1ccccc1Oc1ccc(c(c1)C#N)C#N
• Title of publication: Benzyl 2-(3,4-dicyanophenoxy)benzoate
• Authors of publication: Atalay,Şehriman; Ağar, Ayşen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1815 - o1817
• a: 7.5535 ± 0.0005 Å
• b: 18.3764 ± 0.0009 Å
• c: 12.9216 ± 0.0009 Å
• α: 90°
• β: 91.979 ± 0.006°
• γ: 90°
• Cell volume: 1792.53 ± 0.19 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: 0.0843
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes