Information card for entry 7120865

Structure parameters

• Formula: C29 H39 B2 F9 Fe N6 O2
• Calculated formula: C29 H39 B2 F9 Fe N6 O2
• Title of publication: pH-Dependent Spin State Population and 19F NMR Chemical Shift via Remote Ligand Protonation in an Iron(II) Complex
• Authors of publication: Gaudette, Alexandra; Thorarinsdottir, Agnes E.; Harris, David
• Journal of publication: Chemical Communications
• Year of publication: 2017
• a: 15.049 ± 0.011 Å
• b: 14.809 ± 0.01 Å
• c: 29.11 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6487 ± 8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1198
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1898
• Weighted residual factors for all reflections included in the refinement: 0.2152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No