Information card for entry 1550656

Structure parameters

• Formula: C37 H26 Cl2
• Calculated formula: C37 H26 Cl2
• SMILES: c1c2cccc1c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc2cc1.ClCCl
• Title of publication: Symmetry Breaking and the Turn-On Fluorescence of Small, Highly Strained Carbon Nanohoops
• Authors of publication: Lovell, Terri Christine; Colwell, Curtis Eugene; Zakharov, Lev; Jasti, Ramesh
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.2031 ± 0.0002 Å
• b: 16.729 ± 0.0004 Å
• c: 19.7339 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2708.08 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No