Information card for entry 1511866

Structure parameters

• Formula: C44 H34
• Calculated formula: C44 H34
• SMILES: CC(c1cc2c(cc3c4c2c(c1)c(cc4c(cc3c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(C)C
• Title of publication: Blue-emitting butterfly-shaped 1,3,5,9-tetraarylpyrenes: synthesis, crystal structures, and photophysical properties.
• Authors of publication: Feng, Xing; Hu, Jian-Yong; Iwanaga, Fumitaka; Seto, Nobuyuki; Redshaw, Carl; Elsegood, Mark R. J.; Yamato, Takehiko
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1318 - 1321
• a: 14.22 ± 0.003 Å
• b: 26.693 ± 0.005 Å
• c: 16.457 ± 0.003 Å
• α: 90°
• β: 95.884 ± 0.003°
• γ: 90°
• Cell volume: 6214 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.162
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No