Information card for entry 1573822

Structure parameters

• Formula: C36 H36 N2
• Calculated formula: C36 H36 N2
• SMILES: C1C(=C(CN1Cc1ccccc1)C1=C(CN(C1)Cc1ccccc1)c1cc(ccc1)C)c1cc(ccc1)C
• Title of publication: Synthesis of the 3,3'-bipyrrole scaffold from diyne.
• Authors of publication: Zhang, Wentao; Wang, Luyao; Zhou, Yufeng; Chen, Zhifang; Xiong, Heng-Ying; Zhang, Guangwu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 10
• Pages of publication: 2463 - 2466
• a: 28.4509 ± 0.0012 Å
• b: 9.183 ± 0.0003 Å
• c: 11.7236 ± 0.0005 Å
• α: 90°
• β: 115.082 ± 0.005°
• γ: 90°
• Cell volume: 2774.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No