Information card for entry 4333547

Structure parameters

• Common name: C31 H34 Fe N8 O, 2(F6 P)
• Formula: C31 H34 F12 Fe N8 O P2
• Calculated formula: C31 H34 F12 Fe N8 O P2
• SMILES: C1CC[N]23Cc4cccc[n]4[Fe]453([N]1(Cc1cccc[n]41)Cc1cccc[n]51)[n]1c(C2)cn(c2ccc(cc2)OC)n1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Iron Coordination Chemistry with New Ligands Containing Triazole and Pyridine Moieties. Comparison of the Coordination Ability of the N-Donors
• Authors of publication: Nathalie Ségaud; Jean-Noël Rebilly; Katell Sénéchal-David; Régis Guillot; Laurianne Billon; Jean-Pierre Baltaze; Jonathan Farjon; Olivia Reinaud; Frédéric Banse
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 691 - 700
• a: 13.2372 ± 0.0004 Å
• b: 14.9013 ± 0.0004 Å
• c: 18.0213 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3554.73 ± 0.19 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No