Information card for entry 4343423

Structure parameters

• Formula: C64 H57 F6 Fe N2 O2 P5 S2
• Calculated formula: C64 H57 F6 Fe N2 O2 P5 S2
• SMILES: c1(ccc(cc1)SC)N1[P](c2ccccc2)(c2ccccc2)[Fe]23([O]=C(C)O2)([P]1(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)N(c1ccc(cc1)SC)[P]3(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• 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: 10.7306 ± 0.0002 Å
• b: 25.6029 ± 0.0008 Å
• c: 23.5 ± 0.0006 Å
• α: 90°
• β: 106.899 ± 0.002°
• γ: 90°
• Cell volume: 6177.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1433
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.188
• Weighted residual factors for all reflections included in the refinement: 0.2119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No