Information card for entry 7116103

Structure parameters

• Formula: C21 H17 F3 Mn N5 O5
• Calculated formula: C21 H17 F3 Mn N5 O5
• SMILES: C(#[O])[Mn]1(C#[O])(C#[O])(n2nc(c(C(F)(F)F)n2)C(=O)OCC)[n]2c(cc(cc2)C)c2cc(cc[n]12)C
• Title of publication: Amino acid bioconjugation via iClick reaction of an oxanorbornadiene-masked alkyne with a MnI(bpy)(CO)3-coordinated azide
• Authors of publication: Lucas Henry; Christoph Schneider; Benedict Mutzel; Peter V. Simpson; Christoph Nagel; Katharina Fucke; Ulrich Schatzschneider
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15692
• a: 16.0897 ± 0.0007 Å
• b: 14.5131 ± 0.0006 Å
• c: 19.1832 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4479.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0427
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No