Information card for entry 4106657

Structure parameters

• Formula: C93 H95 Cl9 N6 O18 S6
• Calculated formula: C93 H92 Cl9 N6 O18 S6
• Title of publication: Electro-Functional Octupolar π-Conjugated Columnar Liquid Crystals
• Authors of publication: Takuma Yasuda; Tomohiro Shimizu; Feng Liu; Goran Ungar; Takashi Kato
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 13437 - 13444
• a: 10.8463 ± 0.0016 Å
• b: 12.4881 ± 0.0019 Å
• c: 20.328 ± 0.004 Å
• α: 76.245 ± 0.007°
• β: 80.117 ± 0.008°
• γ: 64.878 ± 0.006°
• Cell volume: 2413.6 ± 0.7 ų
• Cell temperature: 103.15 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No