Information card for entry 4318467

Structure parameters

• Formula: C31 H27 F6 Fe N5 O9 S2
• Calculated formula: C31 H27 F6 Fe N5 O9 S2
• SMILES: [Fe]1234([OH2])[n]5c(cccc5C(OC)(c5[n]3cccc5)c3[n]4cccc3)C(OC)(c3[n]1cccc3)c1[n]2cccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: A Spectrochemical Walk: Single-Site Perturbation within a Series of Six-Coordinate Ferrous Complexes
• Authors of publication: Christian R. Goldsmith; Robert T. Jonas; Adam P. Cole; T. Daniel P. Stack
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4642 - 4652
• a: 11.794 ± 0.001 Å
• b: 12.291 ± 0.002 Å
• c: 13.954 ± 0.004 Å
• α: 80.68 ± 0.02°
• β: 87.72 ± 0.01°
• γ: 62.49 ± 0.01°
• Cell volume: 1769 ± 0.6 ų
• Cell temperature: 476.2 K
• Ambient diffraction temperature: 476.2 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 significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 3.72
• Diffraction radiation wavelength: 0.7109 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No