Information card for entry 4301967

Structure parameters

• Formula: C88 H68 F24 Fe4 N20 P4
• Calculated formula: C88 F24 Fe4 N20 P4
• SMILES: c1ccc2c3c4c(cc2)ccc[n]4[Fe]24([n]13)([n]1cccc3c1c1[n]2cccc1cc3)C#[N][Fe]123([n]5ccccc5C[N]2(Cc2[n]1cccc2)Cc1cccc[n]31)[N]#C[Fe]12([n]3cccc5c3c3c(cc5)ccc[n]13)([n]1cccc3c1c1[n]2cccc1cc3)C#[N][Fe]123([N]#C4)[n]4ccccc4C[N]1(Cc1[n]2cccc1)Cc1cccc[n]31.[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: 28.523 ± 0.0005 Å
• b: 12.701 ± 0.0007 Å
• c: 30.807 ± 0.002 Å
• α: 90 ± 0.002°
• β: 115.114 ± 0.002°
• γ: 90 ± 0.004°
• Cell volume: 10105.4 ± 0.9 ų
• Cell temperature: 370 ± 2 K
• Ambient diffraction temperature: 370 ± 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: 0.3644
• Residual factor for significantly intense reflections: 0.1249
• Weighted residual factors for significantly intense reflections: 0.2966
• Weighted residual factors for all reflections included in the refinement: 0.4442
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No