Information card for entry 2235486

Structure parameters

• Chemical name: 4-(Prop-2-yn-1-yloxy)benzene-1,2-dicarbonitrile
• Formula: C11 H6 N2 O
• Calculated formula: C11 H6 N2 O
• Title of publication: 4-(Prop-2-yn-1-yloxy)benzene-1,2-dicarbonitrile
• Authors of publication: Chin, Yee Jan; 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: 7
• Pages of publication: o2293 - o2294
• a: 11.4809 ± 0.0009 Å
• b: 22.2091 ± 0.0016 Å
• c: 3.6978 ± 0.0006 Å
• α: 90°
• β: 91.304 ± 0.01°
• γ: 90°
• Cell volume: 942.62 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes