Information card for entry 1513755

Structure parameters

• Formula: C22 H16 N2
• Calculated formula: C22 H16 N2
• SMILES: [N](c1ccc(NC)c2c1C1c3ccccc3C2c2ccccc12)#[C]
• Title of publication: Effects of iptycene scaffolds on the photoluminescence of N,N-dimethylaminobenzonitrile and its analogues.
• Authors of publication: Tan, Wei Shyang; Prabhakar, Ch; Liu, Yi-Hung; Peng, Shie-Ming; Yang, Jye-Shane
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2014
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 211 - 223
• a: 9.0125 ± 0.0003 Å
• b: 11.4927 ± 0.0004 Å
• c: 16.4078 ± 0.0006 Å
• α: 90°
• β: 103.974 ± 0.003°
• γ: 90°
• Cell volume: 1649.19 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.0637
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.189
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No