Information card for entry 4318468

Structure parameters

• Formula: C31 H27 Cl F3 Fe N5 O6 S
• Calculated formula: C31 H27 Cl F3 Fe N5 O6 S
• SMILES: [Fe]1234(Cl)[n]5c(cccc5C(OC)(c5[n]1cccc5)c1[n]2cccc1)C(OC)(c1[n]4cccc1)c1[n]3cccc1.S(=O)(=O)([O-])C(F)(F)F.OC
• 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: 18.3963 Å
• b: 14.8554 Å
• c: 23.0908 Å
• α: 90°
• β: 102°
• γ: 90°
• Cell volume: 6172.46 ų
• Cell temperature: 273.2 K
• Ambient diffraction temperature: 273.2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 3.12
• Diffraction radiation wavelength: 0.7109 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No