Information card for entry 7120068

Structure parameters

• Chemical name: (S,S)-4,6-Bis(1-(pyren-1-ylamino)propyl)dibenzo[b,d]furan
• Formula: C50 H38 N2 O
• Calculated formula: C50 H38 N2 O
• SMILES: o1c2c(cccc2c2cccc(c12)[C@@H](Nc1c2ccc3cccc4ccc(cc1)c2c34)CC)[C@@H](Nc1c2ccc3cccc4ccc(cc1)c2c34)CC
• Title of publication: Concentration-dependent circularly polarized luminescence (CPL) of chiral N,N’-dipyrenyldiamines: sign-inverted CPL switching between the monomer and excimer region under retention of the monomer emission for the photoluminescence
• Authors of publication: Ito, Suguru; Ikeda, Kengo; Nakanishi, Shoma; Imai, Yoshitane; Asami, Masatoshi
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 10.136 ± 0.003 Å
• b: 11.918 ± 0.004 Å
• c: 29.359 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3546.6 ± 1.9 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1874
• Residual factor for significantly intense reflections: 0.1004
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.2128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No