Information card for entry 1573825

Structure parameters

• Formula: C38 H32 N2 O2
• Calculated formula: C38 H32 N2 O2
• SMILES: CC(=O)c1c(c(cn1Cc1ccccc1)c1c(c(C(=O)C)n(c1)Cc1ccccc1)c1ccccc1)c1ccccc1
• 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: 26.2762 ± 0.0011 Å
• b: 10.1154 ± 0.0003 Å
• c: 12.3299 ± 0.0005 Å
• α: 90°
• β: 116.268 ± 0.005°
• γ: 90°
• Cell volume: 2938.8 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0486
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No