Information card for entry 4336427

Structure parameters

• Formula: C23 H25 F6 Fe N5 O6 S2
• Calculated formula: C23 H25 F6 Fe N5 O6 S2
• SMILES: c12cccc3[n]2[Fe]24([N](C1)(Cc1[n]2cccc1)C)[N](C3)(Cc1[n]4cccc1)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Coordination Equilibria Between Seven- and Five-coordinate Iron(II) Complexes
• Authors of publication: Michaela Grau; Jason England; Rafael Torres Martin de Rosales; Henry S. Rzepa; Andrew J. P. White; George J. P. Britovsek
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11867 - 11874
• a: 22.4112 ± 0.0009 Å
• b: 10.5689 ± 0.0002 Å
• c: 15.0745 ± 0.0006 Å
• α: 90°
• β: 129.267 ± 0.006°
• γ: 90°
• Cell volume: 2764.4 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No