Information card for entry 1502735

Structure parameters

• Formula: C60 H42
• Calculated formula: C60 H42
• SMILES: c1ccccc1C(=Cc1ccc(cc1)c1ccc2c(c1)C(=C1C=CC=CC=C1)c1cc(ccc21)c1ccc(cc1)C=C(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Electron Transfer and Aggregate Formation Coinduced Emission Enhancement of 9-Cycloheptatrienylidene Fluorenes in the Presence of Cupric Chloride
• Authors of publication: Han, Qingchuan; Su, Qiang; Tang, Lei; Feng, Jinwu; Lu, Ping; Wang, Yanguang
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 43
• Pages of publication: 18702
• a: 10.5356 ± 0.001 Å
• b: 9.7161 ± 0.0006 Å
• c: 41.525 ± 0.002 Å
• α: 90°
• β: 94.721 ± 0.007°
• γ: 90°
• Cell volume: 4236.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1416
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2229
• Weighted residual factors for all reflections included in the refinement: 0.2448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No