Information card for entry 7103095

Structure parameters

• Common name: [3.FeCl2](FeCl4)
• Formula: C24 H28 Cl6 Fe2 N4 O2
• Calculated formula: C24 H28 Cl6 Fe2 N4 O2
• SMILES: [Fe]123(Cl)(Cl)[n]4ccccc4C[N]1(CC[N]2(Cc1[n]3cccc1)CC(=O)OC)Cc1ccccc1.[Fe](Cl)(Cl)(Cl)[Cl-]
• Title of publication: Perylenediimide‒metal ion dyads for photo-induced electron transfer.
• Authors of publication: Qvortrup, Katrine; Bond, Andrew D; Nielsen, Anne; McKenzie, Christine J; Kilså, Kristine; Nielsen, Mogens Brøndsted
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 17
• Pages of publication: 1986 - 1988
• a: 10.9942 ± 0.0003 Å
• b: 12.7166 ± 0.0004 Å
• c: 12.7576 ± 0.0004 Å
• α: 61.358 ± 0.001°
• β: 81.489 ± 0.001°
• γ: 87.309 ± 0.001°
• Cell volume: 1547.54 ± 0.08 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No