Information card for entry 2205995

Structure parameters

• Chemical name: Benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate
• Formula: C22 H13 Cl N2 O3
• Calculated formula: C22 H13 Cl N2 O3
• SMILES: C(#N)c1c(C#N)cc(c(c1)Cl)Oc1ccccc1C(=O)OCc1ccccc1
• Title of publication: Benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate
• Authors of publication: Ocak Ískeleli, Nazan; Ag̃ar, Ayşen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1942 - o1943
• a: 8.124 ± 0.001 Å
• b: 7.2832 ± 0.0005 Å
• c: 16.3599 ± 0.0019 Å
• α: 90°
• β: 101.298 ± 0.009°
• γ: 90°
• Cell volume: 949.24 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes