Information card for entry 4338919

Structure parameters

• Chemical name: (N-benzyl-N,N?,N?-tris(2-pyridylmethyl)ethylenediamine)(tiocyanato) iron(II) hexafluorophosphate
• Formula: C28 H29 F6 Fe N6 P S
• Calculated formula: C28 H29 F6 Fe N6 P S
• SMILES: c1cccc2C[N]34Cc5cccc[n]5[Fe]54([n]12)([N](CC3)(Cc1cccc[n]51)Cc1ccccc1)N=C=S.[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: 8.814 ± 0.0008 Å
• b: 18.842 ± 0.0017 Å
• c: 19.003 ± 0.0019 Å
• α: 91.116 ± 0.003°
• β: 95.699 ± 0.003°
• γ: 92.736 ± 0.003°
• Cell volume: 3135.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1573
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 0.742
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No