Information card for entry 4030942

Structure parameters

• Formula: C31 H22 O S
• Calculated formula: C31 H22 O S
• SMILES: s1c(C=O)ccc1c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Tetraphenylethene-Based Star Shaped Porphyrins: Synthesis, Self-assembly, and Optical and Photophysical Study.
• Authors of publication: Rananaware, Anushri; Bhosale, Rajesh S.; Ohkubo, Kei; Patil, Hemlata; Jones, Lathe A.; Jackson, Sam L.; Fukuzumi, Shunichi; Bhosale, Sidhanath V.; Bhosale, Sheshanath V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 3832 - 3840
• a: 5.5812 ± 0.0007 Å
• b: 47.12 ± 0.006 Å
• c: 9.2435 ± 0.0011 Å
• α: 90°
• β: 103.343 ± 0.003°
• γ: 90°
• Cell volume: 2365.3 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No