Information card for entry 4132411

Structure parameters

• Formula: C112 H104 B4 F16 Fe4 N44
• Calculated formula: C96 H80 B4 F16 Fe4 N36
• 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: 17.5399 ± 0.0008 Å
• b: 25.9317 ± 0.0011 Å
• c: 28.7826 ± 0.0012 Å
• α: 90°
• β: 116.955 ± 0.003°
• γ: 90°
• Cell volume: 11669.2 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1271
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.2415
• Weighted residual factors for all reflections included in the refinement: 0.2586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No