Information card for entry 4036486

Structure parameters

• Formula: C36 H25 N3 S
• Calculated formula: C36 H25 N3 S
• SMILES: S1C(=CC2=C(c3ccc(cc3)C=C(C#N)C#N)C3c4c(cccc4)C12c1c3cccc1)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: 17.2464 ± 0.0012 Å
• b: 11.4732 ± 0.0008 Å
• c: 14.313 ± 0.001 Å
• α: 90°
• β: 108.764 ± 0.001°
• γ: 90°
• Cell volume: 2681.6 ± 0.3 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: 0.0515
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No