Information card for entry 4119564

Structure parameters

• Formula: C35 H32 Br2 O2
• Calculated formula: C35 H32 Br2 O2
• SMILES: c1(ccc2c(c1)C(=C\1CCCc3c1c(ccc3)c1ccccc1)/c1c([C@@H]([C@H]2COC)COC)ccc(c1)Br)Br.c1(ccc2c(c1)C(=C\1CCCc3c1c(ccc3)c1ccccc1)/c1c([C@H]([C@@H]2COC)COC)ccc(c1)Br)Br
• Title of publication: Complementary Helicity Interchange of Optically Switchable Supramolecular-Enantiomeric Helicenes with (-)-Gel-Sol-(+)-Gel Transition Ternary Logic
• Authors of publication: Chien-Tien Chen; Chien-Hsiang Chen; Tiow-Gan Ong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 5294 - 5297
• a: 16.7864 ± 0.0002 Å
• b: 18.5842 ± 0.0003 Å
• c: 18.8141 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5869.28 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No