Information card for entry 7202628

Structure parameters

• Formula: C88.5 H80.25 Cl2.25 N3 O9
• Calculated formula: C88.458 H80.215 Cl2.243 N3 O9
• 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: 10.785 ± 0.004 Å
• b: 18.741 ± 0.007 Å
• c: 19.655 ± 0.007 Å
• α: 79.619 ± 0.008°
• β: 89.361 ± 0.008°
• γ: 76.27 ± 0.008°
• Cell volume: 3794 ± 2 ų
• Cell temperature: 129 ± 2 K
• Ambient diffraction temperature: 129 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1586
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.2099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No