Information card for entry 4023119

Structure parameters

• Formula: C44 H30 F2
• Calculated formula: C44 H30 F2
• SMILES: F[C@]12C(=C([C@@]1(c1ccccc1)[C@]1(c3ccccc3)C(=C(c3ccccc3)[C@]21F)c1ccccc1)c1ccccc1)c1ccccc1.F[C@@]12C(=C([C@]1(c1ccccc1)[C@@]1(c3ccccc3)C(=C(c3ccccc3)[C@@]21F)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Chemistry of 1-Fluoro-2,3,4-triphenylcyclobutadiene Dimers
• Authors of publication: Angshuman R. Choudhury; Deepak Chopra; Tayur N. Guru Row; Kuppuswamy Nagarajan; John D. Roberts
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9732 - 9735
• a: 9.295 ± 0.004 Å
• b: 13.104 ± 0.005 Å
• c: 13.543 ± 0.006 Å
• α: 95.98 ± 0.007°
• β: 104.223 ± 0.006°
• γ: 91.859 ± 0.007°
• Cell volume: 1587.4 ± 1.1 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: 0.0804
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.2348
• Weighted residual factors for all reflections included in the refinement: 0.245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No