Information card for entry 4132413

Structure parameters

• Formula: C100 H90 B8 F32 Fe4 N38
• Calculated formula: C92 H78 B8 F32 Fe4 N34
• Title of publication: Spin State Chemistry: Modulation of Ligand p K_a by Spin State Switching in a [2×2] Iron(II) Grid-Type Complex.
• Authors of publication: Dhers, Sébastien; Mondal, Abhishake; Aguilà, David; Ramírez, Juan; Vela, Sergi; Dechambenoit, Pierre; Rouzières, Mathieu; Nitschke, Jonathan R.; Clérac, Rodolphe; Lehn, Jean-Marie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 26
• Pages of publication: 8218 - 8227
• a: 20.0311 ± 0.0015 Å
• b: 35.23 ± 0.003 Å
• c: 18.0924 ± 0.0014 Å
• α: 90°
• β: 111.188 ± 0.004°
• γ: 90°
• Cell volume: 11904.6 ± 1.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2441
• Weighted residual factors for all reflections included in the refinement: 0.2538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No