Information card for entry 1553783

Structure parameters

• Chemical name: Ph-4Br-Pyr
• Formula: C22 H18 Br4 N2
• Calculated formula: C22 H18 Br4 N2
• SMILES: BrC1(Br)[C@@]23N=C(C(Br)(Br)[C@]2(N=C1c1ccccc1)CCCC3)c1ccccc1.BrC1(Br)[C@]23N=C(C(Br)(Br)[C@@]2(N=C1c1ccccc1)CCCC3)c1ccccc1
• Title of publication: Synthesis of dibromo- and tetrabromo-bipyrrolines and their corresponding 2,6-diazasemibullvalene derivatives
• Authors of publication: Huang, Zhe; Zhan, Ming; Zhang, Shaoguang; Luo, Qian; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 1785
• a: 10.7971 ± 0.0008 Å
• b: 15.2395 ± 0.0013 Å
• c: 26.1285 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4299.2 ± 0.6 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No