Information card for entry 7050224

Structure parameters

• Formula: C20 H20 Cl5 Fe N4 O6
• Calculated formula: C20 H20 Cl5 Fe N4 O6
• SMILES: c1(cc(cc2c1O[Fe]1345[N](=C2)CC[NH]3CC[NH]4CC[N]1=Cc1c(c(cc(c1)Cl)Cl)O5)Cl)Cl.[O-]Cl(=O)(=O)=O
• 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: 10.4143 ± 0.0019 Å
• b: 13.959 ± 0.003 Å
• c: 16.933 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2461.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0737
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No