Information card for entry 7127210

Structure parameters

• Formula: C7 H5 N5
• Calculated formula: C7 H5 N5
• SMILES: c1(nncnn1)c1ccccn1
• Title of publication: Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles.
• Authors of publication: Schnierle, Marc; Blickle, Svenja; Filippou, Vasileios; Ringenberg, Mark R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 80
• Pages of publication: 12033 - 12036
• a: 7.2794 ± 0.0004 Å
• b: 9.3608 ± 0.0004 Å
• c: 10.4528 ± 0.0005 Å
• α: 90°
• β: 96.97 ± 0.003°
• γ: 90°
• Cell volume: 707 ± 0.06 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 2 K
• Number of distinct elements: 3
• 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: 0.0611
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No