Information card for entry 4338917

Structure parameters

• Chemical name: acetonitryle)(N-benzyl-N,N?,N?-tris(2-pyridylmethyl)ethylenediamine) iron(II) hexafluorophosphate
• Formula: C29 H32 F12 Fe N6 P2
• Calculated formula: C29 H32 F12 Fe N6 P2
• SMILES: [Fe]1234([n]5ccccc5C[N]1(Cc1[n]2cccc1)CC[N]3(Cc1[n]4cccc1)Cc1ccccc1)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis and relative stability of a series of compounds of type [Fe(II)(bztpen)X]+, where bztpen=pentadentate ligand, N5, and X-=monodentate anion.
• Authors of publication: Ortega-Villar, Norma; Ugalde-Saldívar, Víctor M; Muñoz, M Carmen; Ortiz-Frade, Luis A; Alvarado-Rodríguez, José G; Real, José A; Moreno-Esparza, Rafael
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 7285 - 7293
• a: 17.921 ± 0.0003 Å
• b: 18.913 ± 0.0003 Å
• c: 19.744 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6692 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1256
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2134
• Weighted residual factors for all reflections included in the refinement: 0.2561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No