Information card for entry 1557294

Structure parameters

• Chemical name: 3-bromotetrazine
• Formula: C2 H Br N4
• Calculated formula: C2 H Br N4
• SMILES: Brc1nncnn1
• Title of publication: 3-Bromotetrazine: labelling of macromolecules via monosubstituted bifunctional s-tetrazines
• Authors of publication: Schnell, Simon D.; Hoff, Lukas V.; Panchagnula, Advaita; Wurzenberger, Maximilian H. H.; Klapötke, Thomas M.; Sieber, Simon; Linden, Anthony; Gademann, Karl
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 3042 - 3047
• a: 12.7468 ± 0.0005 Å
• b: 5.60166 ± 0.00019 Å
• c: 12.9507 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 924.72 ± 0.06 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0189
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No