Information card for entry 7211217

Structure parameters

• Formula: C100 H80 B4 F16 Fe4 N26 O9
• Calculated formula: C100 H72 B4 F16 Fe4 N26 O9
• SMILES: [B](F)(F)(F)[F-].c12c(cccc1)C=[N]1Nc3[n]4c([n]5c(c3)N[N]3=Cc6ccccc6O[Fe]6753[N](=Cc3c(cccc3)O7)Nc3cc5[n](c([n]63)c3ccccc3)[Fe]367([N](=Cc8c(cccc8)O6)Nc6cc8[n](c([n]36)c3ccccc3)[Fe]369([N](=Cc%10c(cccc%10)O6)Nc6cc%10[n](c([n]36)c3ccccc3)[Fe]314([N](N%10)=Cc1ccccc1O3)O2)[N](N8)=Cc1ccccc1O9)[N](N5)=Cc1ccccc1O7)c1ccccc1.C(#N)C.O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C
• Title of publication: Tuning the planarity of [2 ×2] grids
• Authors of publication: Stefankiewicz, Artur R.; Harrowfield, Jack; Madalan, Augustin M.; Lehn, Jean-Marie
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 44
• Pages of publication: 9128
• a: 20.064 ± 0.003 Å
• b: 20.064 ± 0.003 Å
• c: 13.088 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5268.8 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.2141
• Weighted residual factors for all reflections included in the refinement: 0.2278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No