Information card for entry 7703941

Structure parameters

• Formula: C16 H14 F6 N3 P
• Calculated formula: C16 H14 F6 N3 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].N(c1ccccc1)(c1ncccc1)c1[nH+]cccc1
• 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: 9.2519 ± 0.00008 Å
• b: 8.61633 ± 0.00007 Å
• c: 21.15676 ± 0.0002 Å
• α: 90°
• β: 101.937 ± 0.0009°
• γ: 90°
• Cell volume: 1650.09 ± 0.03 ų
• Cell temperature: 183 ± 0.1 K
• Ambient diffraction temperature: 183 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No