Information card for entry 1544779

Structure parameters

• Chemical name: 5-Bromo-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine
• Formula: C5 H3 Br N4
• Calculated formula: C5 H3 Br N4
• SMILES: Brc1nc2n(ncn2)cc1
• Title of publication: 5-Bromo-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine
• Authors of publication: Gilandoust, Maryam; Harsha, K. B.; Madan Kumar, S.; Rakesh, K. S.; Lokanath, N. K.; Byrappa, K.; Rangappa, K. S.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 12
• Pages of publication: x161944
• a: 3.9511 ± 0.0004 Å
• b: 14.3306 ± 0.0011 Å
• c: 11.367 ± 0.001 Å
• α: 90°
• β: 94.574 ± 0.008°
• γ: 90°
• Cell volume: 641.57 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes