Information card for entry 7109486

Structure parameters

• Formula: C42 H54 F12 Fe N10 O P2
• Calculated formula: C42 H54 F12 Fe N10 O P2
• SMILES: [Fe]1234([n]5c(N6C=1N(C=C6)C(C)(C)C)cccc5N1C=2N(C=C1)C(C)(C)C)[n]1c(N2C=3N(C=C2)C(C)(C)C)cccc1N1C=4N(C=C1)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1CCCC1
• Title of publication: Towards longer-lived metal-to-ligand charge transfer states of iron(II) complexes: an N-heterocyclic carbene approach
• Authors of publication: Yizhu Liu; Tobias Harlang; Sophie E. Canton; Pavel Chabera; Karina Suarez-Alcantara; Andre Fleckhaus; Dimali A. Vithanage; Erik Goransson; Alice Corani; Reiner Lomoth; Villy Sundstrom; Kenneth Warnmark
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6412
• a: 12.8044 ± 0.0005 Å
• b: 20.5091 ± 0.0005 Å
• c: 20.5285 ± 0.0006 Å
• α: 112.364 ± 0.003°
• β: 95.655 ± 0.003°
• γ: 90.69 ± 0.003°
• Cell volume: 4954 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.088
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No