Information card for entry 2203823

Structure parameters

• Chemical name: 2-[2-(cyanomethoxy)phenoxy]acetonitrile
• Formula: C10 H8 N2 O2
• Calculated formula: C10 H8 N2 O2
• SMILES: O(c1ccccc1OCC#N)CC#N
• Title of publication: 2-[2-(Cyanomethoxy)phenoxy]acetonitrile
• Authors of publication: Ustabaş, Reşat; Çoruh, Ufuk; Sancak, Kemal; Er, Mustafa; Ünver, Yasemin; Yavuz, Metin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o968 - o970
• a: 7.494 ± 0.0012 Å
• b: 13.915 ± 0.0011 Å
• c: 18.377 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1916.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1197
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.729
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes