Information card for entry 1549974

Structure parameters

• Formula: C39 H66 N5 Ni O8.5 S3
• Calculated formula: C39 H66 N5 Ni O8.5 S3
• SMILES: [Ni]123([OH2])N(S(=O)(=O)c4c(C)cc(C)cc4C)CC[N]3(CCN1S(=O)(=O)c1c(cc(C)cc1C)C)CCN2S(=O)(=O)c1c(C)cc(C)cc1C.O.O(CC)CC.[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: 8.9571 ± 0.0007 Å
• b: 14.5969 ± 0.0011 Å
• c: 18.6587 ± 0.0014 Å
• α: 107.64 ± 0.001°
• β: 99.252 ± 0.001°
• γ: 103.157 ± 0.001°
• Cell volume: 2193.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No