Information card for entry 7052504

Structure parameters

• Formula: C22 H28 Cl Fe N4 O8
• Calculated formula: C22 H28 Cl Fe N4 O8
• SMILES: c12c(cc(cc2)OC)C=[N]2CC[NH]3[Fe]452([NH](CC[N]4=Cc2c(ccc(c2)OC)O5)CC3)O1.[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: 13.084 ± 0.0015 Å
• b: 18.5298 ± 0.0019 Å
• c: 10.169 ± 0.0013 Å
• α: 90°
• β: 97.236 ± 0.009°
• γ: 90°
• Cell volume: 2445.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.2035
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No