Information card for entry 1511868

Structure parameters

• Formula: C45 H35 Cl3 O4
• Calculated formula: C45 H35 Cl3 O4
• SMILES: ClC(Cl)Cl.COc1ccc(cc1)c1cc(c2ccc(cc2)OC)c2c3c1ccc1c3c(cc2)c(cc1c1ccc(cc1)OC)c1ccc(cc1)OC
• 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: 14.076 ± 0.003 Å
• b: 9.7666 ± 0.0019 Å
• c: 26.439 ± 0.005 Å
• α: 90°
• β: 95.169 ± 0.015°
• γ: 90°
• Cell volume: 3619.9 ± 1.3 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.1852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No