Information card for entry 4036485

Structure parameters

• Formula: C33 H25 N O S
• Calculated formula: C33 H25 N O S
• SMILES: S1C(c2ccc(cc2)C=O)=CC2C31c1c(C(c4ccccc34)C=2c2ccc(cc2)N(C)C)cccc1
• Title of publication: Red and Near-Infrared Photoluminescence of D-π-A-Type Compounds Based on a 1,4-Diaryl-1-thio-1,3-butadiene Conjugated System in a Dibenzobarrelene Skeleton.
• Authors of publication: Ishii, Akihiko; Makishima, Yukihiro; Nakata, Norio
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 22
• Pages of publication: 11598 - 11604
• a: 13.8969 ± 0.0012 Å
• b: 7.9974 ± 0.0007 Å
• c: 21.6888 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2410.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1921
• Weighted residual factors for all reflections included in the refinement: 0.1933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No