Information card for entry 4029671

Structure parameters

• Formula: C16 H14 I2
• Calculated formula: C16 H14 I2
• SMILES: c1(c2ccc(c1)CCc1ccc(CC2)c(c1)I)I
• Title of publication: Synthesis, chiral resolution, and absolute configuration of dissymmetric 4,15-difunctionalized [2.2]paracyclophanes.
• Authors of publication: Meyer-Eppler, Georg; Sure, Rebecca; Schneider, Andreas; Schnakenburg, Gregor; Grimme, Stefan; Lützen, Arne
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 14
• Pages of publication: 6679 - 6687
• a: 11.6253 ± 0.0002 Å
• b: 11.6253 ± 0.0002 Å
• c: 9.0313 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1057.03 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No