Information card for entry 4333542

Structure parameters

• Formula: C19 H26 Cl2 Fe N4 O
• Calculated formula: C19 H26 Cl2 Fe N4 O
• SMILES: C1C[N]2(Cc3cccc[n]3[Fe]32([N]1(Cc1cccc[n]31)C)(Cl)Cl)CC#C.CO
• 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: 9.2397 ± 0.0007 Å
• b: 17.2128 ± 0.0014 Å
• c: 13.249 ± 0.001 Å
• α: 90°
• β: 98.59 ± 0.002°
• γ: 90°
• Cell volume: 2083.5 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No