Information card for entry 4340806

Structure parameters

• Formula: C62 H60 B2 Cl6 F8 Fe N20
• Calculated formula: C62 H60 B2 Cl6 F8 Fe N20
• SMILES: [B](F)(F)(F)[F-].C1c2[n]([Fe]345([n]6c(C[N]13Cc1cn(Cc3ccccc3)nn1)cn(n6)Cc1ccccc1)[N](Cc1cn(Cc3ccccc3)n[n]51)(Cc1cn(Cc3ccccc3)n[n]41)Cc1cn(Cc3ccccc3)nn1)nn(c2)Cc1ccccc1.C(Cl)(Cl)Cl.[B](F)(F)(F)[F-].C(Cl)(Cl)Cl
• Title of publication: Spin Crossover in Fe(II) and Co(II) Complexes with the Same Click-Derived Tripodal Ligand.
• Authors of publication: Schweinfurth, David; Demeshko, Serhiy; Hohloch, Stephan; Steinmetz, Marc; Brandenburg, Jan Gerit; Dechert, Sebastian; Meyer, Franc; Grimme, Stefan; Sarkar, Biprajit
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 8203 - 8212
• a: 14.0755 ± 0.0017 Å
• b: 15.4098 ± 0.0015 Å
• c: 16.414 ± 0.002 Å
• α: 90°
• β: 109.177 ± 0.005°
• γ: 90°
• Cell volume: 3362.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.063
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No