Information card for entry 1554000

Structure parameters

• Formula: C18 H15 N
• Calculated formula: C18 H15 N
• SMILES: c1ccccc1C#CC#Cc1ccc(cc1)N(C)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: 9.872 ± 0.003 Å
• b: 12.082 ± 0.003 Å
• c: 12.46 ± 0.003 Å
• α: 90°
• β: 103.028 ± 0.009°
• γ: 90°
• Cell volume: 1447.9 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1016
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No