Information card for entry 1557293

Structure parameters

• Chemical name: N-(2-((3-nitropyridin-2-yl)disulfaneyl)ethyl)-1,2,4,5-tetrazin-3-amine
• Formula: C9 H9 N7 O2 S2
• Calculated formula: C9 H9 N7 O2 S2
• SMILES: S(Sc1ncccc1N(=O)=O)CCNc1nncnn1
• 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: 17.7417 ± 0.0003 Å
• b: 6.22991 ± 0.00009 Å
• c: 23.2377 ± 0.0003 Å
• α: 90°
• β: 93.9389 ± 0.0013°
• γ: 90°
• Cell volume: 2562.38 ± 0.07 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No