Information card for entry 7220917

Structure parameters

• Formula: C17 H13 N O2
• Calculated formula: C17 H13 N O2
• SMILES: c1(ccc(cc1)C#Cc1ccc(c(c1)OC)OC)C#N
• Title of publication: Transformation of photophysical properties from solution to solid state in alkoxy-cyano-diphenylacetylene molecules.
• Authors of publication: Karunakaran, Venugopal; Prabhu, Deepak D.; Das, Suresh; Varughese, Sunil
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 28
• Pages of publication: 18768 - 18779
• a: 8.804 ± 0.007 Å
• b: 7.685 ± 0.005 Å
• c: 21.631 ± 0.015 Å
• α: 90°
• β: 100.287 ± 0.012°
• γ: 90°
• Cell volume: 1440 ± 1.8 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 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: 0.1273
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No