Information card for entry 7057731

Structure parameters

• Formula: C16 H15 Br N4 O2
• Calculated formula: C16 H15 Br N4 O2
• Title of publication: NaOH-promoted reaction of 1,1-dihaloalkenes and 1H-azoles: synthesis of dihetaryl substituted alkenes
• Authors of publication: Zhang, Chen; Shi, Yu-Long; Zhang, Li-Yu; Yuan, Dong-Peng; Ban, Meng-Tao; Zheng, Jia-Yao; Liu, Deng-Hui; Guo, Shun-Na; Cui, Dong-Mei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 21
• Pages of publication: 17732
• a: 9.045 ± 0.0006 Å
• b: 9.566 ± 0.0005 Å
• c: 18.9448 ± 0.0012 Å
• α: 90°
• β: 90.971 ± 0.002°
• γ: 90°
• Cell volume: 1638.95 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1168
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No