Information card for entry 2219155

Structure parameters

• Common name: Bis(4-cyanobenzyl) ether
• Chemical name: 4,4'-(Oxydimethylene)dibenzonitrile
• Formula: C16 H12 N2 O
• Calculated formula: C16 H12 N2 O
• SMILES: O(Cc1ccc(cc1)C#N)Cc1ccc(C#N)cc1
• Title of publication: 4,4'-(Oxydimethylene)dibenzonitrile
• Authors of publication: Xiao, Jie; Zhao, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1436
• a: 14.444 ± 0.003 Å
• b: 7.6674 ± 0.0013 Å
• c: 11.897 ± 0.002 Å
• α: 90°
• β: 96.326 ± 0.014°
• γ: 90°
• Cell volume: 1309.5 ± 0.4 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: 0.1402
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes