Information card for entry 4133385

Structure parameters

• Common name: helically twisted kekulene 1
• Chemical name: dinaphtho[1'',2'':6,7;1''',2''':6',7']diphenanthro[3,2-a:2',3'-j]anthracene
• Formula: C57.26 H37.26 O0.26
• Calculated formula: C57.263 H37.263 O0.263
• Title of publication: Synthesis of a Helical Analogue of Kekulene: A Flexible π-Expanded Helicene with Large Helical Diameter Acting as a Soft Molecular Spring.
• Authors of publication: Nakakuki, Yusuke; Hirose, Takashi; Matsuda, Kenji
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 45
• Pages of publication: 15461 - 15469
• a: 27.657 ± 0.0007 Å
• b: 7.6139 ± 0.0003 Å
• c: 35.2089 ± 0.0013 Å
• α: 90°
• β: 100.653 ± 0.003°
• γ: 90°
• Cell volume: 7286.4 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No