Information card for entry 7703947

Structure parameters

• Formula: C36 H28 Co F9 N4 O11 Re S3
• Calculated formula: C36 H28 Co F9 N4 O11 Re S3
• SMILES: [Re]123456789%10([c]%11([cH]5[cH]4[cH]3[cH]2[cH]1%11)C1(O)c2[n]3[Co]4([OH2])(OS(=O)(=O)C(F)(F)F)([n]5c(c3ccc2)cccc5)[n]2c1cccc2c1[n]4cccc1)[cH]1[cH]6[cH]7[cH]8[cH]9[cH]%101.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: [Re(η⁶-arene)₂]⁺ as a highly stable ferrocene-like scaffold for ligands and complexes.
• Authors of publication: Hernández-Valdés, Daniel; Avignon, Frédéric; Müller, Peter; Meola, Giuseppe; Probst, Benjamin; Fox, Thomas; Spingler, Bernhard; Alberto, Roger
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 16
• Pages of publication: 5250 - 5256
• a: 24.24 ± 0.0001 Å
• b: 8.2533 ± 0.0001 Å
• c: 42.2847 ± 0.0002 Å
• α: 90°
• β: 92.709 ± 0.001°
• γ: 90°
• Cell volume: 8450.02 ± 0.12 ų
• Cell temperature: 160 ± 0.1 K
• Ambient diffraction temperature: 160 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.354
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No