Information card for entry 4515863

Structure parameters

• Formula: C14 H9 Br2 N3
• Calculated formula: C14 H9 Br2 N3
• SMILES: Brc1c(c(Br)cnc1/N=C(/c1ccccc1)C#N)C
• Title of publication: Cyanide-Free Ce(III)-Catalyzed Highly Efficient Synthesis of α-Iminonitriles from 2-Aminopyridines and Nitroalkenes via Intermolecular Dehydration Reaction.
• Authors of publication: Chen, Zhengwang; Liang, Pei; Zheng, Jing; Zhou, Zhonggao; Wen, Xiaowei; Liu, Tanggao; Ye, Min
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 12520 - 12529
• a: 7.3587 ± 0.0007 Å
• b: 10.0065 ± 0.0008 Å
• c: 18.5152 ± 0.001 Å
• α: 90°
• β: 95.836 ± 0.007°
• γ: 90°
• Cell volume: 1356.3 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0807
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No