Information card for entry 4026169

Structure parameters

• Formula: C17 H14 N2
• Calculated formula: C17 H14 N2
• SMILES: c1(c(cccc1)C#N)C#Cc1ccc(cc1)N(C)C
• Title of publication: Click-Reagent Version of Sonogashira Coupling Protocol to Conjugated Fluorescent Alkynes with No or Reduced Homocoupling
• Authors of publication: Subhendu Sekhar Bag; Rajen Kundu; Manas Das
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2332 - 2337
• a: 8.9096 ± 0.0007 Å
• b: 7.9765 ± 0.0005 Å
• c: 20.3426 ± 0.0015 Å
• α: 90°
• β: 102.602 ± 0.005°
• γ: 90°
• Cell volume: 1410.87 ± 0.18 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: 0.1136
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No