Information card for entry 1549975

Structure parameters

• Formula: C37 H57 Fe N5 O6 S3
• Calculated formula: C37 H57 Fe N5 O6 S3
• SMILES: [Fe]123[N](CCN1S(=O)(=O)c1c(C)cc(C)cc1C)(CCN2S(=O)(=O)c1c(C)cc(C)cc1C)CCN3S(=O)(=O)c1c(C)cc(C)cc1C.[N+](C)(C)(C)C
• Title of publication: Effects of coordination sphere on unusually large zero field splitting and slow magnetic relaxation in trigonally symmetric molecules.
• Authors of publication: Schulte, Kelsey A.; Vignesh, Kuduva R.; Dunbar, Kim R.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 48
• Pages of publication: 9018 - 9026
• a: 21.195 ± 0.0006 Å
• b: 9.0313 ± 0.0003 Å
• c: 21.2797 ± 0.0006 Å
• α: 90°
• β: 94.91 ± 0.001°
• γ: 90°
• Cell volume: 4058.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No