Information card for entry 2223438

Structure parameters

• Chemical name: 3,3'-Difluoro-4,4'-(<i>p</i>-phenylenedioxy)dibenzonitrile
• Formula: C20 H10 F2 N2 O2
• Calculated formula: C20 H10 F2 N2 O2
• SMILES: N#Cc1ccc(c(c1)F)Oc1ccc(cc1)Oc1ccc(cc1F)C#N
• Title of publication: 3,3'-Difluoro-4,4'-(<i>p</i>-phenylenedioxy)dibenzonitrile
• Authors of publication: Zhang, Jixu; Wu, Jiayi; Wang, Jianfeng; Li, Yiming; Luo, Shuping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2340
• a: 6.98 ± 0.001 Å
• b: 7.615 ± 0.001 Å
• c: 8.294 ± 0.001 Å
• α: 106.376 ± 0.003°
• β: 93.698 ± 0.003°
• γ: 109.085 ± 0.003°
• Cell volume: 393.7 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1372
• 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