Information card for entry 4023121

Structure parameters

• Formula: C44 H30 O
• Calculated formula: C44 H30 O
• SMILES: O=C1C(=C([C@@]2([C@H](C(=C([C@H]12)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O=C1C(=C([C@]2([C@@H](C(=C([C@@H]12)c1ccccc1)c1ccccc1)c1ccccc1)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: 11.3057 ± 0.0017 Å
• b: 12.2798 ± 0.0018 Å
• c: 13.153 ± 0.002 Å
• α: 100.175 ± 0.002°
• β: 111.872 ± 0.003°
• γ: 103.078 ± 0.002°
• Cell volume: 1580.4 ± 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: 0.1238
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No