Information card for entry 7127212

Structure parameters

• Formula: C22 H17 Cl Fe N3 O3 Re
• Calculated formula: C22 H17 Cl Fe N3 O3 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])(Cl)[n]2ccccc2C2C(CC=N[N]1=2)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• 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: 12.9074 ± 0.0003 Å
• b: 12.0184 ± 0.0003 Å
• c: 14.9765 ± 0.0004 Å
• α: 90°
• β: 113.981 ± 0.001°
• γ: 90°
• Cell volume: 2122.71 ± 0.09 ų
• Cell temperature: 135.02 K
• Ambient diffraction temperature: 135.02 K
• Number of distinct elements: 7
• 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: 0.0329
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.0415
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No