Information card for entry 1552380

Structure parameters

• Formula: C48.5 H28.5 Cl1.5
• Calculated formula: C48.5 H28.5 Cl1.5
• SMILES: C1(=C2c3ccccc3c3ccccc23)c2cc3ccccc3cc2C(=C2c3ccccc3c3ccccc23)c2cc3ccccc3cc12.C(Cl)(Cl)Cl
• Title of publication: The Butterfly Effect in Bisfluorenylidene-based Dihydroacenes: Aggregation Induced Emission and Spin Switching
• Authors of publication: Yin, Xiaodong; Low, Jonathan Z.; Fallon, Kealan; Paley, Daniel W.; Campos, Luis
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 17.38224 ± 0.00013 Å
• b: 15.79468 ± 0.00012 Å
• c: 24.01834 ± 0.00018 Å
• α: 90°
• β: 92.2024 ± 0.0007°
• γ: 90°
• Cell volume: 6589.29 ± 0.09 ų
• Cell temperature: 104 ± 7 K
• Ambient diffraction temperature: 104 ± 7 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No