Information card for entry 1513756

Structure parameters

• Formula: C39 H30 N2 O
• Calculated formula: C39 H30 N2 O
• SMILES: N(c1c2c(c(c3c1C1c4ccccc4C3c3ccccc13)C#N)C1c3c(C2c2c1cccc2)cccc3)C.O=C(C)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: 11.023 ± 0.0002 Å
• b: 15.0169 ± 0.0003 Å
• c: 17.9072 ± 0.0003 Å
• α: 90°
• β: 101.637 ± 0.002°
• γ: 90°
• Cell volume: 2903.27 ± 0.09 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 4
• 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: 0.0625
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No