Information card for entry 4036483

Structure parameters

• Formula: C33 H25 N O S
• Calculated formula: C33 H25 N O S
• SMILES: S1C(=CC2=C(c3ccc(cc3)C=O)C3c4c(cccc4)C12c1ccccc31)c1ccc(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: 21.702 ± 0.002 Å
• b: 8.0436 ± 0.0009 Å
• c: 14.12 ± 0.0015 Å
• α: 90°
• β: 96.518 ± 0.001°
• γ: 90°
• Cell volume: 2448.9 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No