Information card for entry 2104399

Structure parameters

• Formula: C24 H18 Cl4 F6 Fe N4 O2 P
• Calculated formula: C24 H18 Cl4 F6 Fe N4 O2 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].[Fe]1234(Oc5c(Cl)c(Cl)c(Cl)c(Cl)c5O1)[n]1c(C[N]2(Cc2[n]4cccc2)Cc2[n]3cccc2)cccc1
• Title of publication: Polymorphism in the spin-crossover ferric complexes [(TPA)Fe^III^(TCC)]PF~6~
• Authors of publication: Collet, Eric; Boillot, Marie-Laure; Hebert, Johan; Moisan, Nicolas; Servol, Marina; Lorenc, Maciej; Toupet, Loïc; Buron-Le Cointe, Marylise; Tissot, Antoine; Sainton, Joelle
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: 474 - 480
• a: 8.6788 ± 0.0006 Å
• b: 37.001 ± 0.002 Å
• c: 9.2881 ± 0.0005 Å
• α: 90°
• β: 91.255 ± 0.002°
• γ: 90°
• Cell volume: 2981.9 ± 0.3 ų
• Cell temperature: 400 ± 1 K
• Ambient diffraction temperature: 400 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1882
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 0.712
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No