Information card for entry 7116102

Structure parameters

• Chemical name: (OC-6-33)-tricarbonyl(4,4'-dimethyl-2,2'-bipyridine)(4-oxo-DL-phenylalanyl-5-trifluoromethyl-2H-1,2,3-triazolate-N2) manganese(I)
• Formula: C29 H24 F3 Mn N6 O6
• Calculated formula: C29 H24 F3 Mn N6 O6
• SMILES: [Mn]1([n]2ccc(cc2c2[n]1ccc(C)c2)C)(n1nc(c(n1)C(F)(F)F)C(=O)N[C@H](C(=O)OC)Cc1ccccc1)(C#[O])(C#[O])C#[O]
• 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: 9.2447 ± 0.0008 Å
• b: 15.2085 ± 0.0012 Å
• c: 10.6362 ± 0.0009 Å
• α: 90°
• β: 98.28 ± 0.003°
• γ: 90°
• Cell volume: 1479.8 ± 0.2 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0369
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No