Information card for entry 1549976

Structure parameters

• Formula: C37 H59 Fe N5 O7 S3
• Calculated formula: C37 H59 Fe N5 O7 S3
• SMILES: [Fe]123([OH2])[N](CCN1S(=O)(=O)c1c(cc(cc1C)C)C)(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: 26.656 ± 0.0008 Å
• b: 9.6645 ± 0.0003 Å
• c: 31.5226 ± 0.0009 Å
• α: 90°
• β: 90.44 ± 0.001°
• γ: 90°
• Cell volume: 8120.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0549
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No