Information card for entry 4340809

Structure parameters

• Formula: C60 H60 B2 Co F8 N20
• Calculated formula: C60 H60 B2 Co F8 N20
• SMILES: [B](F)(F)(F)[F-].[Co]1234([N](Cc5cn(Cc6ccccc6)n[n]15)(Cc1cn(Cc5ccccc5)n[n]31)Cc1cn(Cc3ccccc3)nn1)[N](Cc1cn(Cc3ccccc3)n[n]21)(Cc1cn(Cc2ccccc2)n[n]41)Cc1cn(Cc2ccccc2)nn1.[B](F)(F)(F)[F-]
• 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: 10.0818 ± 0.0004 Å
• b: 11.1374 ± 0.0004 Å
• c: 13.8995 ± 0.0006 Å
• α: 94.071 ± 0.002°
• β: 104.24 ± 0.002°
• γ: 93.664 ± 0.002°
• Cell volume: 1503.58 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1111
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No