Information card for entry 7129036

Structure parameters

• Formula: C13 H12 Br N5
• Calculated formula: C13 H12 Br N5
• SMILES: Brc1c(c2nc3nc(ncn3c2)N(C)C)cccc1
• Title of publication: Diversity-oriented synthesis of imidazo[1,2-<i>a</i>][1,3,5]triazine derivatives from 2-amine-[1,3,5]triazines with ketones.
• Authors of publication: Zhao, Wanqiu; Zhang, Cheng; Zhong, Pengzhen; Zhou, Wei; Zhang, Chen; Cui, Dong-Mei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 82
• Pages of publication: 10715 - 10718
• a: 7.325 ± 0.0004 Å
• b: 12.3657 ± 0.0005 Å
• c: 27.819 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2519.8 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 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: 0.0406
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No