Information card for entry 7153192

Structure parameters

• Formula: C60 H64 N2
• Calculated formula: C60 H64 N2
• SMILES: c12c3c(c4c5c6c(c(c4c2cc(cc1cc(c3)C(C)(C)C)C(C)(C)C)C#Cc1ccc(N(C)C)cc1)cc(cc6cc(c5)C(C)(C)C)C(C)(C)C)C#Cc1ccc(N(C)C)cc1
• Title of publication: Synthesis and physical properties of zethrene derivatives bearing donor/acceptor substituents at 7,14-positions.
• Authors of publication: Hibi, Daijiro; Kitabayashi, Kenichi; Shimizu, Akihiro; Umeda, Rui; Tobe, Yoshito
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 47
• Pages of publication: 8256 - 8261
• a: 13.3513 ± 0.0016 Å
• b: 13.8685 ± 0.0018 Å
• c: 14.6594 ± 0.0016 Å
• α: 109.672 ± 0.003°
• β: 99.92 ± 0.003°
• γ: 95.891 ± 0.004°
• Cell volume: 2479.7 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1486
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1936
• Weighted residual factors for all reflections included in the refinement: 0.2516
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No