Information card for entry 4108544

Structure parameters

• Formula: C48 H63 N3
• Calculated formula: C48 H63 N3
• Title of publication: Donors and Acceptors Based on Triangular Dehydrobenzo[12]annulenes: Formation of a Triple-Layered Rosette Structure by a Charge-Transfer Complex
• Authors of publication: Kazukuni Tahara; Takumi Fujita; Motohiro Sonoda; Motoo Shiro; Yoshito Tobe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 14339 - 14345
• a: 9.293 ± 0.002 Å
• b: 26.564 ± 0.007 Å
• c: 16.569 ± 0.003 Å
• α: 90°
• β: 98.146 ± 0.007°
• γ: 90°
• Cell volume: 4048.9 ± 1.6 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No