Information card for entry 7020436

Structure parameters

• Formula: C22 H19 F8 Fe N5 O6 S2
• Calculated formula: C22 H19 F8 Fe N5 O6 S2
• SMILES: C1c2cccc[n]2[Fe]23([N]1(Cc1cccc([n]21)F)Cc1cccc([n]31)F)([N]#CC)OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Structural bases of oxygen-sensitivity in Fe(ii) complexes with tripodal ligands. Steric effects, Lewis acidity and the role of ancillary ligands.
• Authors of publication: Benhamou, Laila; Thibon, Aurore; Brelot, Lydia; Lachkar, Mohammed; Mandon, Dominique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 47
• Pages of publication: 14369 - 14380
• a: 8.9377 ± 0.0003 Å
• b: 11.2442 ± 0.0005 Å
• c: 14.7209 ± 0.0008 Å
• α: 84.017 ± 0.002°
• β: 74.006 ± 0.003°
• γ: 82.363 ± 0.003°
• Cell volume: 1405.97 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No