Information card for entry 4303880

Structure parameters

• Formula: C22 H17 F3 Fe N4 O3 S5
• Calculated formula: C22 H17 F3 Fe N4 O3 S5
• SMILES: [Fe]123(=C(Sc4cccc[n]14)Sc1cccc[n]21)(Sc1cccc[nH+]1)Sc1cccc[n]31.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Molecular and Electronic Structure of a Nonheme Iron(II) Model Complex Containing an Iron-Carbon Bond
• Authors of publication: Partha Halder; Abhishek Dey; Tapan Kanti Paine
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 11501 - 11503
• a: 21.3743 ± 0.0003 Å
• b: 11.3697 ± 0.0002 Å
• c: 21.3828 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5196.43 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No