Information card for entry 4132409

Structure parameters

• Formula: C88 H84 B4 F16 N32 O8 Zn4
• Calculated formula: C88 H76 B4 F16 N32 O4 Zn4
• SMILES: [B](F)(F)(F)[F-].c1cccc2C=[N]3Nc4cc5[n]6c([n]4[Zn]473([n]12)[n]1c(cc2N[N]3=Cc8cccc[n]8[Zn]893([n]3c(cc%10N[N]%11=Cc%12cccc[n]%12[Zn]%12%13%11([n]%10c3c3ccccc3)[n]3c(cc%10N[N]%11=Cc%14cccc[n]%14[Zn]%146%11(N(=N5)=Cc5[n]%14cccc5)[n]%10c3c3ccccc3)N=N%12=Cc3[n]%13cccc3)N=N8=Cc3[n]9cccc3)[n]2c1c1ccccc1)N=N4=Cc1[n]7cccc1)c1ccccc1.O.[B](F)(F)(F)[F-].O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O.O
• 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: 21.6393 ± 0.0013 Å
• b: 21.6393 ± 0.0013 Å
• c: 21.1688 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9912.5 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No