Information card for entry 4031324

Structure parameters

• Formula: C46 H38 N2 O2
• Calculated formula: C46 H38 N2 O2
• SMILES: O=C1N(CCCC)c2ccc(cc2)C#Cc2ccccc2C#Cc2c(cccc2)C#Cc2ccc(N(C(=O)c3ccc1cc3)CCCC)cc2
• Title of publication: Dynamic Figure Eight Chirality: Multifarious Inversions of a Helical Preference Induced by Complexation.
• Authors of publication: Katoono, Ryo; Tanaka, Yuki; Kusaka, Keiichi; Fujiwara, Kenshu; Suzuki, Takanori
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 15
• Pages of publication: 7613 - 7625
• a: 13.226 ± 0.004 Å
• b: 20.839 ± 0.006 Å
• c: 12.674 ± 0.004 Å
• α: 90°
• β: 91.091 ± 0.004°
• γ: 90°
• Cell volume: 3492.5 ± 1.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No