Information card for entry 4343422

Structure parameters

• Formula: C62 H54 Cl4 Fe2 N2 P4 S2
• Calculated formula: C62 H54 Cl4 Fe2 N2 P4 S2
• SMILES: c1(ccc(cc1)SC)N1[P](c2ccccc2)(c2ccccc2)[Fe]2([P]1(c1ccccc1)c1ccccc1)([Cl][Fe]1([P](c3ccccc3)(N(c3ccc(cc3)SC)[P]1(c1ccccc1)c1ccccc1)c1ccccc1)([Cl]2)Cl)Cl
• Title of publication: Unsymmetrical Chelation of N-Thioether-Functionalized Bis(diphenylphosphino)amine-Type Ligands and Substituent Effects on the Nuclearity of Iron(II) Complexes: Structures, Magnetism, and Bonding.
• Authors of publication: Fliedel, Christophe; Rosa, Vitor; Falceto, Andrés; Rosa, Patrick; Alvarez, Santiago; Braunstein, Pierre
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 13
• Pages of publication: 6547 - 6559
• a: 10.6991 ± 0.0005 Å
• b: 11.8203 ± 0.0006 Å
• c: 12.0953 ± 0.0004 Å
• α: 92.167 ± 0.003°
• β: 101.448 ± 0.002°
• γ: 94.786 ± 0.002°
• Cell volume: 1491.67 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No