Information card for entry 2238184

Structure parameters

• Common name: 3-(Prop-2-yn-1-yloxy)phthalonitrile
• Chemical name: 3-(Prop-2-yn-1-yloxy)benzene-1,2-dicarbonitrile
• Formula: C11 H6 N2 O
• Calculated formula: C11 H6 N2 O
• SMILES: C#CCOc1cccc(c1C#N)C#N
• Title of publication: 3-(Prop-2-yn-1-yloxy)phthalonitrile
• Authors of publication: Jan, Chin Yee; Shamsudin, Norzianah Binti Haji; Tan, Ai Ling; Young, David J.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1074
• a: 4.014 ± 0.004 Å
• b: 6.833 ± 0.007 Å
• c: 33.85 ± 0.03 Å
• α: 90°
• β: 90.77 ± 0.02°
• γ: 90°
• Cell volume: 928.3 ± 1.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.2401
• Weighted residual factors for all reflections included in the refinement: 0.2502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No