Information card for entry 1511867

Structure parameters

• Formula: C48 H42 O4
• Calculated formula: C48 H42 O4
• SMILES: c12c3c4c(cc(c3cc(c1cc(cc2c(c4)c1ccc(cc1)OC)C(C)(C)C)c1ccc(cc1)OC)c1ccc(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: 12.642 ± 0.002 Å
• b: 12.96 ± 0.002 Å
• c: 13.854 ± 0.002 Å
• α: 86.048 ± 0.002°
• β: 67.354 ± 0.002°
• γ: 60.942 ± 0.002°
• Cell volume: 1811.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No