Information card for entry 1570628

Structure parameters

• Formula: C44 H26 Cl6 S
• Calculated formula: C44 H26 Cl6 S
• SMILES: s1c2c(c3c(C42c2c(c5c4cccc5)cccc2)cccc3)c2c3c(cccc3)C3(c12)c1c(c2c3cccc2)cccc1.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Direct synthesis of spirobifluorenes by formal dehydrative coupling of biaryls and fluorenones.
• Authors of publication: Kato, Yugo; Nishimura, Kazutoshi; Nishii, Yuji; Hirano, Koji
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 2112 - 2117
• a: 12.2354 ± 0.0004 Å
• b: 14.2615 ± 0.0004 Å
• c: 20.8253 ± 0.0006 Å
• α: 90°
• β: 98.248 ± 0.003°
• γ: 90°
• Cell volume: 3596.33 ± 0.19 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No