Information card for entry 4338918

Structure parameters

• Chemical name: (N-benzyl-N,N?,N?-tris(2-pyridylmethyl)ethylenediamine) (bromo)iron(II) hexafluorophosphate
• Formula: C27 H29 Br F6 Fe N5 P
• Calculated formula: C27 H29 Br F6 Fe N5 P
• SMILES: [Fe]1234(Br)[n]5c(C[N]1(CC[N]3(Cc1ccccc1)Cc1[n]4cccc1)Cc1[n]2cccc1)cccc5.[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: 18.452 ± 0.003 Å
• b: 16.9375 ± 0.0019 Å
• c: 18.471 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5772.8 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.1795
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No