Information card for entry 1549123

Structure parameters

• Formula: C62 H34 F12 Fe N6 P2
• Calculated formula: C62 H34 F12 Fe N6 P2
• SMILES: [Fe]12345[n]6c7cccc6c6[n]1ccc(c6)c1ccccc1C#CC#Cc1ccccc1c1cc[n]2c(c1)c1[n]3c(ccc1)c1[n]4ccc(c1)c1ccccc1C#CC#Cc1ccccc1c1cc[n]5c7c1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Chiral macrocyclic terpyridine complexes.
• Authors of publication: Brandl, Thomas; Hoffmann, Viktor; Pannwitz, Andrea; Häussinger, Daniel; Neuburger, Markus; Fuhr, Olaf; Bernhard, Stefan; Wenger, Oliver S.; Mayor, Marcel
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 15
• Pages of publication: 3837 - 3843
• a: 27.5449 ± 0.0003 Å
• b: 55.4159 ± 0.0008 Å
• c: 10.2412 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15632 ± 2 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.0419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0494
• Diffraction radiation wavelength: 1.34143 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No