Information card for entry 4301971

Structure parameters

• Formula: C92 H76 F30 Fe4 N20 P5
• Calculated formula: C92 H76 F30 Fe4 N20 P5
• SMILES: c12c3[n](ccc2)[Fe]24([n]5cccc(c35)cc1)([n]1cccc3c1c1[n]2cccc1cc3)C#[N][Fe]123([N]#C[Fe]56([n]7cccc8c7c7c(cc8)ccc[n]57)([n]5cccc7c5c5[n]6cccc5cc7)C#[N][Fe]567([N]#C4)[n]4c(cccc4C[N]7(Cc4[n]5cccc4)Cc4[n]6c(C)ccc4)C)[n]4c(cccc4C[N]1(Cc1[n]2cccc1)Cc1cccc(C)[n]31)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Polynuclear Spin Crossover Complexes: Synthesis, Structure, and Magnetic Behavior of [Fe4(μ-CN)4(phen)4(L)2)]4+ Squares
• Authors of publication: Ishtvan Boldog; Francisco J. Muñoz-Lara; Ana B. Gaspar; M. Carmen Muñoz; Maksym Seredyuk; José A. Real
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 3710 - 3719
• a: 17.935 ± 0.0007 Å
• b: 28.434 ± 0.0015 Å
• c: 20.815 ± 0.001 Å
• α: 90°
• β: 107.26 ± 0.003°
• γ: 90°
• Cell volume: 10136.9 ± 0.8 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.3288
• Residual factor for significantly intense reflections: 0.0979
• Weighted residual factors for significantly intense reflections: 0.2641
• Weighted residual factors for all reflections included in the refinement: 0.3754
• 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