Information card for entry 7127211

Structure parameters

• Formula: C18 H19 Cl N3 O3 Re
• Calculated formula: C18 H19 Cl N3 O3 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])(Cl)[n]2ccccc2C2C3CCCCCCC3=CN[N]1=2
• 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: 17.9274 ± 0.0018 Å
• b: 12.2202 ± 0.0009 Å
• c: 17.9025 ± 0.0019 Å
• α: 90°
• β: 103.284 ± 0.008°
• γ: 90°
• Cell volume: 3817.1 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.1927
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No