Information card for entry 4108128

Structure parameters

• Formula: C75 H96 S3
• Calculated formula: C75 H96 S3
• SMILES: c1ccc(c2ccc3c4c5C(CCCCCC)(c6cc(c7cccs7)ccc6c5c5c(c6ccc(c7cccs7)cc6C5(CCCCCC)CCCCCC)c4C(CCCCCC)(c3c2)CCCCCC)CCCCCC)s1
• Title of publication: Gradient Shape-Persistent π-Conjugated Dendrimers for Light-Harvesting: Synthesis, Photophysical Properties, and Energy Funneling
• Authors of publication: Jin-Liang Wang; Jing Yan; Zheng-Ming Tang; Qi Xiao; Yuguo Ma; Jian Pei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 9952 - 9962
• a: 24.8817 ± 0.0008 Å
• b: 24.8817 ± 0.0008 Å
• c: 24.8817 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15404.2 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.1615
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No