Information card for entry 4345829

Structure parameters

• Formula: C27 H24 B Cl Co F4 N10
• Calculated formula: C27 H24 B Cl Co F4 N10
• SMILES: [Co]123(Cl)[N](Cc4[n]1nn(c4)c1ccccc1)(Cc1[n]2nn(c1)c1ccccc1)Cc1[n]3nn(c1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Tuning Magnetic Anisotropy Through Ligand Substitution in Five-Coordinate Co(II) Complexes.
• Authors of publication: Schweinfurth, David; Krzystek, J.; Atanasov, Mihail; Klein, Johannes; Hohloch, Stephan; Telser, Joshua; Demeshko, Serhiy; Meyer, Franc; Neese, Frank; Sarkar, Biprajit
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 5253 - 5265
• a: 11.8432 ± 0.0009 Å
• b: 14.15 ± 0.0011 Å
• c: 17.131 ± 0.0011 Å
• α: 90°
• β: 90.414 ± 0.006°
• γ: 90°
• Cell volume: 2870.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0675
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No