Information card for entry 7238917

Structure parameters

• Common name: x2
• Formula: C21 H14 Br N5 O2
• Calculated formula: C21 H14 Br N5 O2
• Title of publication: Pot, atom and step economic synthesis: a diversity-oriented approach to construct 2-substituted pyrrolo[2,1-f][1,2,4]triazin-4(3H)-ones
• Authors of publication: Xiang, Haoyue; Chen, Yanhong; He, Qian; Xie, Yuyuan; Yang, Chunhao
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 17
• Pages of publication: 5807
• a: 7.0998 ± 0.0005 Å
• b: 10.4533 ± 0.0007 Å
• c: 14.2795 ± 0.001 Å
• α: 103.513 ± 0.005°
• β: 104.362 ± 0.004°
• γ: 101.119 ± 0.004°
• Cell volume: 962.19 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No