Information card for entry 7127213

Structure parameters

• Formula: C18 H13 Cl N3 O3 Re
• Calculated formula: C18 H13 Cl N3 O3 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])(Cl)[n]2ccccc2C2C(C=CN[N]1=2)c1ccccc1
• 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: 9.0781 ± 0.0007 Å
• b: 10.9568 ± 0.001 Å
• c: 22.08 ± 0.002 Å
• α: 90°
• β: 92.87 ± 0.002°
• γ: 90°
• Cell volume: 2193.5 ± 0.3 ų
• Cell temperature: 135 K
• Ambient diffraction temperature: 135 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9574
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No