Information card for entry 4333543

Structure parameters

• Formula: C25 H33 Cl F6 Fe N5 O2 P
• Calculated formula: C25 H33 Cl F6 Fe N5 O2 P
• SMILES: C1C[N]2(Cc3cccc[n]3[Fe]342([N]1(Cc1cccc[n]31)Cc1cccc[n]41)Cl)CC#C.CO.CO.[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: 8.5292 ± 0.0003 Å
• b: 12.7218 ± 0.0005 Å
• c: 14.5089 ± 0.0006 Å
• α: 94.089 ± 0.002°
• β: 106.403 ± 0.002°
• γ: 107.687 ± 0.002°
• Cell volume: 1417.43 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No