Information card for entry 7202627

Structure parameters

• Formula: C103.75 H105.25 N3 O14
• Calculated formula: C94.704 H80.408 N3 O12.852
• Title of publication: Molecular engineering of two-dimensional ?-conjugation: expected and unexpected photophysical consequences of a simple particle-in-a-box approach
• Authors of publication: Lim, Young-Kwan; Jiang, Xuan; Bollinger, John C.; Lee, Dongwhan
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2007
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 1969
• a: 18.337 ± 0.008 Å
• b: 37.6 ± 0.02 Å
• c: 14.259 ± 0.008 Å
• α: 90°
• β: 91.11 ± 0.02°
• γ: 90°
• Cell volume: 9829 ± 9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1678
• Residual factor for significantly intense reflections: 0.0968
• Weighted residual factors for significantly intense reflections: 0.2174
• Weighted residual factors for all reflections included in the refinement: 0.2539
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No