Information card for entry 4036488

Structure parameters

• Formula: C33 H24 N2 S
• Calculated formula: C33 H24 N2 S
• SMILES: C123SC(=CC1=C(c1ccc(cc1)C#N)C(c1c2cccc1)c1c3cccc1)c1ccc(cc1)N(C)C
• 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: 21.543 ± 0.005 Å
• b: 8.059 ± 0.002 Å
• c: 13.926 ± 0.003 Å
• α: 90°
• β: 92.104 ± 0.006°
• γ: 90°
• Cell volume: 2416.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No