Information card for entry 1513760

Structure parameters

• Formula: C41.5 H27 Cl N2
• Calculated formula: C41.5 H27 Cl N2
• SMILES: N(c1c2c(c(c3c1C1c4ccccc4C3c3ccccc13)C#N)C1c3c(C2c2c1cccc2)cccc3)c1ccccc1.ClCCl
• 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: 11.7562 ± 0.0004 Å
• b: 16.1045 ± 0.0004 Å
• c: 17.9894 ± 0.0004 Å
• α: 91.242 ± 0.002°
• β: 100.219 ± 0.002°
• γ: 104.494 ± 0.003°
• Cell volume: 3237.37 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1474
• Residual factor for significantly intense reflections: 0.1122
• Weighted residual factors for significantly intense reflections: 0.3451
• Weighted residual factors for all reflections included in the refinement: 0.3657
• Goodness-of-fit parameter for all reflections included in the refinement: 2.337
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No