Information card for entry 7050223

Structure parameters

• Formula: C20 H20 Cl4 F6 Fe N4 O2 P
• Calculated formula: C20 H18 Cl4 F6 Fe N4 O2 P
• SMILES: C1c2c(O[Fe]3456[N](=Cc7c(c(cc(c7)Cl)Cl)O6)CC[NH]4CC[NH]5CC[N]=13)c(cc(c2)Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Structural effects on the magnetic properties of ferric complexes in molecular materials or a lamellar CdPS3 host matrix
• Authors of publication: Sébastien Floquet; M. Carmen Muñoz; Eric Rivière; René Clément; Jean-Paul Audière; Marie-Laure Boillot
• Journal of publication: New J. Chem.
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 4
• Pages of publication: 535 - 541
• a: 10.7371 ± 0.0017 Å
• b: 14.083 ± 0.003 Å
• c: 17.183 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2598.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.2513
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.2337
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No