Information card for entry 2200139

Structure parameters

• Formula: C14 H10 N2 O2
• Calculated formula: C14 H10 N2 O2
• SMILES: O1COc2cc(C(C#N)c3ncccc3)ccc12
• Title of publication: (1,3-Benzo[<i>d</i>]dioxol-5-yl)(2-pyridyl)methyl cyanide
• Authors of publication: Duthie, Andrew; Scammells, Peter; Katsifis, Andrew; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o104 - o105
• a: 8.851 ± 0.002 Å
• b: 11.435 ± 0.004 Å
• c: 5.831 ± 0.001 Å
• α: 94.42 ± 0.02°
• β: 92.79 ± 0.02°
• γ: 107.65 ± 0.02°
• Cell volume: 559.1 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes