Information card for entry 1571222

Structure parameters

• Formula: C105.5 H103 B2 Cl3 Co2 N8 O4
• Calculated formula: C105.5 H103 B2 Cl3 Co2 N8 O4
• 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: 14.769 ± 0.003 Å
• b: 15.187 ± 0.003 Å
• c: 21.191 ± 0.004 Å
• α: 90°
• β: 106.73 ± 0.03°
• γ: 90°
• Cell volume: 4551.9 ± 1.7 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.2093
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71092 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No