Information card for entry 1554001

Structure parameters

• Formula: C17 H12 O
• Calculated formula: C17 H12 O
• SMILES: c1ccccc1C#CC#Cc1ccc(cc1)OC
• 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: 13.8324 ± 0.0009 Å
• b: 9.3533 ± 0.0006 Å
• c: 10.2395 ± 0.0004 Å
• α: 90°
• β: 101.943 ± 0.002°
• γ: 90°
• Cell volume: 1296.1 ± 0.13 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: 0.0622
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No