Information card for entry 7152934

Structure parameters

• Formula: C22 H20 N2
• Calculated formula: C22 H20 N2
• SMILES: n1(cc(cc1C)c1cn(c(c1)C)c1ccccc1)c1ccccc1
• Title of publication: Symmetric and unsymmetric 3,3'-linked bispyrroles via ring-enlargement reactions of furan-derived donor-acceptor cyclopropanes.
• Authors of publication: Kaschel, Johannes; Schneider, Tobias F.; Kratzert, Daniel; Stalke, Dietmar; Werz, Daniel B.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 3494 - 3509
• a: 9.9199 ± 0.0012 Å
• b: 9.5808 ± 0.0011 Å
• c: 18.108 ± 0.002 Å
• α: 90°
• β: 105.506 ± 0.003°
• γ: 90°
• Cell volume: 1658.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No