Information card for entry 1571233

Structure parameters

• Formula: C54 H54 B Co N4 O2
• Calculated formula: C54.001 H54.002 B Co N4 O2
• Title of publication: Predicting valence tautomerism in diverse cobalt-dioxolene complexes: elucidation of the role of ligands and solvent.
• Authors of publication: M Zahir, F Zahra; Hay, Moya A.; Janetzki, Jett T.; Gable, Robert W.; Goerigk, Lars; Boskovic, Colette
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 5694 - 5710
• a: 20.675 ± 0.004 Å
• b: 9.779 ± 0.002 Å
• c: 23.468 ± 0.005 Å
• α: 90°
• β: 95.49 ± 0.03°
• γ: 90°
• Cell volume: 4723 ± 1.7 ų
• Cell temperature: 376 ± 0.2 K
• Ambient diffraction temperature: 376 ± 0.2 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: 0.0888
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.2113
• Weighted residual factors for all reflections included in the refinement: 0.2405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No