Information card for entry 7107447

Structure parameters

• Formula: C46 H48 N4 S
• Calculated formula: C46 H48 N4 S
• SMILES: S1C(c2c(cccc2)c2c(cccc2)C1(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
• Title of publication: Induced preference for axial chirality in a triarylmethylium o,o-dimer upon complexation with natural Y-cyclodextrin: strong ECD signaling and fixation of supramolecular chirality to molecular chirality
• Authors of publication: Takanori Suzuki; Hitomi Tamaoki; Kazuhisa Wada; Ryo Katoono; Tatsuo Nehira; Hidetoshi Kawai; Kenshu Fujiwara
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2812
• a: 18.602 ± 0.006 Å
• b: 8.575 ± 0.003 Å
• c: 23.46 ± 0.008 Å
• α: 90°
• β: 91.898 ± 0.002°
• γ: 90°
• Cell volume: 3740 ± 2 ų
• Cell temperature: 153.1 K
• Number of distinct elements: 4
• 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: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.2658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No