Information card for entry 1557292

Structure parameters

• Chemical name: 1-(S-tetrazin-3-yl)-1H-indole
• Formula: C10 H7 N5
• Calculated formula: C10 H7 N5
• SMILES: n1ncnnc1n1ccc2ccccc12
• 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: 38.7645 ± 0.0003 Å
• b: 11.93147 ± 0.00014 Å
• c: 7.70847 ± 0.00008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3565.3 ± 0.06 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No