Information card for entry 4324780

Structure parameters

• Formula: C53 H52 F6 Fe N2 O8 P4 S2
• Calculated formula: C53 H52 F6 Fe N2 O8 P4 S2
• SMILES: [Fe]123([N]#CC)([N]#CC)[P](c4ccccc4)(c4ccccc4)CC[P@]1(C[P@@]2(c1ccccc1)CC[P]3(c1ccccc1)c1ccccc1)c1ccccc1.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].CC(=O)C.CC(=O)C.[Fe]123([N]#CC)([N]#CC)[P](c4ccccc4)(c4ccccc4)CC[P@@]1(C[P@]2(c1ccccc1)CC[P]3(c1ccccc1)c1ccccc1)c1ccccc1.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].CC(=O)C.CC(=O)C
• 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: 24.1508 ± 0.0008 Å
• b: 21.6884 ± 0.0008 Å
• c: 23.7433 ± 0.0008 Å
• α: 90°
• β: 116.655 ± 0.001°
• γ: 90°
• Cell volume: 11114.8 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1427
• 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