Information card for entry 4324779

Structure parameters

• Formula: C42 H40 Cl2 Fe O P4
• Calculated formula: C42 H40 Cl2 Fe O P4
• SMILES: [Fe]12(Cl)(Cl)([P](c3ccccc3)(CC[P]1(CP(CC[P]2(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Synthesis of Monomeric Fe(II) and Ru(II) Complexes of Tetradentate Phosphines
• Authors of publication: Barun Jana; Arkady Ellern; Oleg Pestovsky; Aaron Sadow; Andreja Bakac
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 3010 - 3016
• a: 10.2534 ± 0.0011 Å
• b: 17.0313 ± 0.0018 Å
• c: 21.745 ± 0.002 Å
• α: 90°
• β: 98.333 ± 0.002°
• γ: 90°
• Cell volume: 3757.2 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0819
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No