Information card for entry 1553784

Structure parameters

• Chemical name: tBu-2Br-NSBV-re
• Formula: C18 H26 Br2 N2
• Calculated formula: C18 H26 Br2 N2
• SMILES: BrC1C(=N[C@@]23C=1C(=N[C@]2(Br)CCCC3)C(C)(C)C)C(C)(C)C.BrC1C(=N[C@]23C=1C(=N[C@@]2(Br)CCCC3)C(C)(C)C)C(C)(C)C
• 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: 6.6642 ± 0.0004 Å
• b: 19.8278 ± 0.0016 Å
• c: 14.8224 ± 0.001 Å
• α: 90°
• β: 101.924 ± 0.007°
• γ: 90°
• Cell volume: 1916.3 ± 0.2 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No