Information card for entry 4022654

Structure parameters

• Formula: C35 H18 F6 S4
• Calculated formula: C35 H18 F6 S4
• SMILES: s1c2c(c3c4c(C)c(sc4ccc13)C1=C(C(F)(F)C(F)(F)C1(F)F)c1sc3ccc4sc5ccccc5c4c3c1C)cccc2
• Title of publication: Chiral Helicenoid Diarylethene with Large Change in Specific Optical Rotation by Photochromism
• Authors of publication: Tomoyuki Okuyama; Yutaka Tani; Kentaro Miyake; Yasushi Yokoyama
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1634 - 1638
• a: 11.016 ± 0.002 Å
• b: 24.201 ± 0.003 Å
• c: 11.349 ± 0.002 Å
• α: 90°
• β: 109.05 ± 0.01°
• γ: 90°
• Cell volume: 2860 ± 0.8 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.2215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No