Information card for entry 7154018

Structure parameters

• Formula: C102 H74 N6 O7
• Calculated formula: C102 H72 N6 O7
• SMILES: O=C(N(c1ccc(C#Cc2c(c(c(c(c2C#Cc2ccc(N(C)C(=O)c3ccccc3)cc2)C#Cc2ccc(N(C)C(=O)c3ccccc3)cc2)C#Cc2ccc(N(C)C(=O)c3ccccc3)cc2)C#Cc2ccc(N(C)C(=O)c3ccccc3)cc2)C#Cc2ccc(N(C)C(=O)c3ccccc3)cc2)cc1)C)c1ccccc1.O
• Title of publication: Chiroptical molecular propellers based on hexakis(phenylethynyl)benzene through the complexation-induced intramolecular transmission of local point chirality.
• Authors of publication: Katoono, Ryo; Kusaka, Keiichi; Kawai, Shunsuke; Tanaka, Yuki; Hanada, Keisuke; Nehira, Tatsuo; Fujiwara, Kenshu; Suzuki, Takanori
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 47
• Pages of publication: 9532 - 9538
• a: 15.1038 ± 0.0016 Å
• b: 15.2027 ± 0.0016 Å
• c: 17.797 ± 0.002 Å
• α: 89.71 ± 0.004°
• β: 81.484 ± 0.003°
• γ: 86.143 ± 0.004°
• Cell volume: 4032.3 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.3124
• Goodness-of-fit parameter for all reflections included in the refinement: 2.054
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No