Information card for entry 4345498

Structure parameters

• Formula: C18 H39 Cl2 Co N O4 S3
• Calculated formula: C18 H39 Cl2 Co N O4 S3
• SMILES: [Co]123([S](C(C)(C)C)CC[N]3(CC[S]2C(C)(C)C)CC[S]1C(C)(C)C)Cl.Cl(=O)(=O)(=O)[O-]
• Title of publication: Structural Dependence of the Ising-type Magnetic Anisotropy and of the Relaxation Time in Mononuclear Trigonal Bipyramidal Co(II) Single Molecule Magnets.
• Authors of publication: Shao, Feng; Cahier, Benjamin; Rivière, Eric; Guillot, Régis; Guihéry, Nathalie; Campbell, Victoria E.; Mallah, Talal
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 1104 - 1111
• a: 15.2642 ± 0.0005 Å
• b: 10.917 ± 0.0003 Å
• c: 17.0452 ± 0.0005 Å
• α: 90°
• β: 115.089 ± 0.001°
• γ: 90°
• Cell volume: 2572.41 ± 0.14 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No