Information card for entry 4036484

Structure parameters

• Formula: C36 H25 N3 S
• Calculated formula: C36 H25 N3 S
• SMILES: S1C(c2ccc(cc2)C=C(C#N)C#N)=CC2C31c1c(cccc1)C(c1ccccc31)C=2c1ccc(N(C)C)cc1
• 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: 8.792 ± 0.002 Å
• b: 11.707 ± 0.003 Å
• c: 13.616 ± 0.004 Å
• α: 103.38 ± 0.003°
• β: 99.02 ± 0.003°
• γ: 94.318 ± 0.003°
• Cell volume: 1337.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No