Information card for entry 1518770

Structure parameters

• Formula: C20 H16 Cl4 N2
• Calculated formula: C20 H16 Cl4 N2
• SMILES: ClC1(Cl)[C@@]2(N=C(C(Cl)(Cl)[C@@]2(N=C1c1ccccc1)C)c1ccccc1)C.ClC1(Cl)[C@]2(N=C(C(Cl)(Cl)[C@]2(N=C1c1ccccc1)C)c1ccccc1)C
• Title of publication: Synthesis of α,α,α',α'-Tetrachloro-Δ(1)-bipyrrolines and 4,8-Dichloro-2,6-diazasemibuvallenes.
• Authors of publication: Zhan, Ming; Zhang, Shaoguang; Huang, Zhe; Xi, Zhenfeng
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 1026 - 1029
• a: 11.2813 ± 0.0006 Å
• b: 14.1148 ± 0.0007 Å
• c: 24.5832 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3914.5 ± 0.4 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No