Information card for entry 1571225

Structure parameters

• Formula: C50 H46 B Co N4 O2
• Calculated formula: C50 H46 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: 29.62 ± 0.006 Å
• b: 9.84 ± 0.002 Å
• c: 27.53 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8024 ± 3 ų
• Cell temperature: 99.96 ± 0.02 K
• Ambient diffraction temperature: 99.96 ± 0.02 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No