Information card for entry 4023118

Structure parameters

• Formula: C44 H30 O
• Calculated formula: C44 H30 O
• SMILES: C12=C(c3ccccc3)C(=C(c3ccccc3)C2(c2ccccc2)C(=O)C(=C1c1ccccc1)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: 11.1899 ± 0.0016 Å
• b: 11.7329 ± 0.0017 Å
• c: 13.374 ± 0.002 Å
• α: 70.931 ± 0.003°
• β: 82.481 ± 0.003°
• γ: 70.186 ± 0.002°
• Cell volume: 1560.9 ± 0.4 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: 0.1162
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No