Information card for entry 1555462

Structure parameters

• Formula: C52 H40 O0.5
• Calculated formula: C52 H40 O0.5
• SMILES: O1CCCC1.C(=C(\c1c(ccc(c1)c1ccccc1)c1ccccc1)c1ccccc1)(\c1c(ccc(c2ccccc2)c1)c1ccccc1)c1ccccc1
• Title of publication: High Fluorescence Efficiencies and Large Stokes Shifts of Folded Fluorophores Consisting of a Pair of Alkenyl-Tethered, π-Stacked Oligo-p-phenylenes.
• Authors of publication: He, Bairong; Nie, Han; Chen, Long; Lou, Xiaoding; Hu, Rongrong; Qin, Anjun; Zhao, Zujin; Tang, Ben Zhong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 24
• Pages of publication: 6174 - 6177
• a: 10.11 ± 0.002 Å
• b: 10.19 ± 0.002 Å
• c: 36.97 ± 0.007 Å
• α: 91.2 ± 0.03°
• β: 94.1 ± 0.03°
• γ: 95.6 ± 0.03°
• Cell volume: 3779.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2558
• Residual factor for significantly intense reflections: 0.1127
• Weighted residual factors for significantly intense reflections: 0.273
• Weighted residual factors for all reflections included in the refinement: 0.341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No