Information card for entry 1549973

Structure parameters

• Formula: C37 H57 N5 Ni O6 S3
• Calculated formula: C37 H57 N5 Ni O6 S3
• SMILES: [Ni]123N(S(=O)(=O)c4c(C)cc(cc4C)C)CC[N]2(CCN1S(=O)(=O)c1c(C)cc(cc1C)C)CCN3S(=O)(=O)c1c(C)cc(cc1C)C.[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: 21.0944 ± 0.0017 Å
• b: 8.9422 ± 0.0008 Å
• c: 21.3506 ± 0.0017 Å
• α: 90°
• β: 94.977 ± 0.002°
• γ: 90°
• Cell volume: 4012.2 ± 0.6 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: 0.1159
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2308
• Weighted residual factors for all reflections included in the refinement: 0.243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No