Information card for entry 1553999

Structure parameters

• Formula: C18 H14 O2
• Calculated formula: C18 H14 O2
• SMILES: O(c1ccc(C#CC#Cc2ccc(OC)cc2)cc1)C
• Title of publication: Contrasting Solid-State Fluorescence of Diynes with Small and Large Aryl Substituents: Crystal Packing Dependence and Stimuli-Responsive Fluorescence Switching.
• Authors of publication: Pati, Avik Kumar; Gharpure, Santosh J.; Mishra, Ashok K.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 42
• Pages of publication: 10481 - 10493
• a: 7.2042 ± 0.0003 Å
• b: 15.6697 ± 0.0006 Å
• c: 12.5803 ± 0.0005 Å
• α: 90°
• β: 91.753 ± 0.002°
• γ: 90°
• Cell volume: 1419.5 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.624
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No