Information card for entry 2233863

Structure parameters

• Chemical name: 4,5-Diphenoxybenzene-1,2-dicarbonitrile
• Formula: C20 H12 N2 O2
• Calculated formula: C20 H12 N2 O2
• SMILES: O(c1c(Oc2ccccc2)cc(c(c1)C#N)C#N)c1ccccc1
• Title of publication: 4,5-Diphenoxybenzene-1,2-dicarbonitrile
• Authors of publication: Foo, Chuan Ching; Tan, Ai Ling; Wimmer, Franz L.; Mirza, Aminul Huq; Young, David J.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o601
• a: 5.6543 ± 0.0004 Å
• b: 13.5163 ± 0.0009 Å
• c: 19.9498 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1524.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes