Information card for entry 4029672

Structure parameters

• Formula: C30 H26 Br2 N4
• Calculated formula: C30 H26 Br2 N4
• SMILES: c1(ccc(cc1)N/N=C/c1cc2ccc1CCc1ccc(CC2)cc1/C=N/Nc1ccc(cc1)Br)Br
• 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: 33.742 ± 0.002 Å
• b: 7.9547 ± 0.0003 Å
• c: 9.8768 ± 0.0007 Å
• α: 90°
• β: 97.566 ± 0.002°
• γ: 90°
• Cell volume: 2627.9 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No