Information card for entry 4132414

Structure parameters

• Formula: C104 H94 B6 F24 Fe4 N40
• Calculated formula: C104 H94 B6 F24 Fe4 N40
• 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: 26.948 ± 0.002 Å
• b: 17.7359 ± 0.0015 Å
• c: 27.532 ± 0.002 Å
• α: 90°
• β: 115.376 ± 0.004°
• γ: 90°
• Cell volume: 11889.2 ± 1.6 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.1363
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No