Information card for entry 1557291

Structure parameters

• Chemical name: 3-phenoxy-s-tetrazine
• Formula: C8 H6 N4 O
• Calculated formula: C8 H6 N4 O
• SMILES: O(c1nncnn1)c1ccccc1
• 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: 10.7358 ± 0.0003 Å
• b: 5.14454 ± 0.00012 Å
• c: 14.9437 ± 0.0004 Å
• α: 90°
• β: 105.056 ± 0.003°
• γ: 90°
• Cell volume: 797.02 ± 0.04 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No