Information card for entry 4334497

Structure parameters

• Formula: C44 H42 B4 Co2 F16 N8 O4
• Calculated formula: C44 H42 B4 Co2 F16 N8 O4
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1cccc2C[N]34Cc5[n](cccc5)[Co]54([n]12)([n]1ccccc1CC3)Oc1c(O5)cc2O[Co]345([n]6ccccc6C[N]5(Cc5[n]3cccc5)CCc3[n]4cccc3)Oc2c1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Unidirectional Charge Transfer in Di-cobalt Valence Tautomeric Compound Finely Tuned by Ancillary Ligand
• Authors of publication: Bao Li; Li-Qin Chen; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 4136 - 4138
• a: 8.6399 ± 0.0017 Å
• b: 9.0423 ± 0.0018 Å
• c: 15.923 ± 0.003 Å
• α: 81.82 ± 0.03°
• β: 88.16 ± 0.03°
• γ: 78.27 ± 0.03°
• Cell volume: 1205.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.2021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No