Information card for entry 1507306

Structure parameters

• Chemical name: (S)-1-(2-methyl-5-pheneyl-3-thienyl)- 2-[2-methyl-5-(4-(3-methyl-1-penten-1-yl)phenyl)- 3-thienyl]perfluorocyclopenentene
• Formula: C33 H28 F6 S2
• Calculated formula: C33 H28 F6 S2
• SMILES: c1(c(cc(s1)c1ccc(cc1)/C=C/[C@H](CC)C)C1=C(C(C(C1(F)F)(F)F)(F)F)c1c(C)sc(c1)c1ccccc1)C
• Title of publication: Diastereoselective cyclization in chiral diarylethene crystals: polymorphism and selectivity.
• Authors of publication: Yamamoto, Satoshi; Matsuda, Kenji; Irie, Masahiro
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 1769 - 1772
• a: 10.3986 ± 0.0016 Å
• b: 8.6686 ± 0.0013 Å
• c: 16.054 ± 0.003 Å
• α: 90°
• β: 100.89 ± 0.003°
• γ: 90°
• Cell volume: 1421.1 ± 0.4 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No