Information card for entry 7134681

Structure parameters

• Formula: C49 H74 Cu N12 O10
• Calculated formula: C49 H74 Cu N12 O10
• Title of publication: Encasing the paramagnetic copper(II)-ion by the ring-contracted corrin ligand of vitamin B₁₂.
• Authors of publication: Kieninger, Christoph; Wurst, Klaus; Leitner, Daniel; Peters, Luis P.; Dinu, Dennis F.; Wiedemair, Markus; Zaretzke, Marc-Kevin; Bröring, Martin; Hohloch, Stephan; Liedl, Klaus R.; Kräutler, Bernhard
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 57
• Pages of publication: 10606 - 10609
• a: 7.0448 ± 0.0003 Å
• b: 24.6484 ± 0.0012 Å
• c: 15.2708 ± 0.0007 Å
• α: 90°
• β: 94.92 ± 0.001°
• γ: 90°
• Cell volume: 2641.9 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No