Information card for entry 4022653

Structure parameters

• Formula: C32 H22 F6 O2 S3
• Calculated formula: C32 H22 F6 O2 S3
• SMILES: s1c2c(c3c4c(C)c(sc4ccc13)C1=C(C(F)(F)C(F)(F)C1(F)F)c1sc3ccccc3c1C(OCOC)C)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: 8.7776 ± 0.0004 Å
• b: 19.952 ± 0.005 Å
• c: 16.671 ± 0.001 Å
• α: 90°
• β: 90.949 ± 0.005°
• γ: 90°
• Cell volume: 2919.3 ± 0.8 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.2146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No