Information card for entry 4345499

Structure parameters

• Formula: C18 H39 Br Cl Co N O4 S3
• Calculated formula: C18 H39 Br Cl Co N O4 S3
• SMILES: C1C[S](C(C)(C)C)[Co]23([N]1(CC[S]2C(C)(C)C)CC[S]3C(C)(C)C)Br.[O-]Cl(=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: 15.8788 ± 0.0013 Å
• b: 28.594 ± 0.002 Å
• c: 11.716 ± 0.0009 Å
• α: 90°
• β: 96.219 ± 0.003°
• γ: 90°
• Cell volume: 5288.2 ± 0.7 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 8
• 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: 0.1206
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.2083
• Weighted residual factors for all reflections included in the refinement: 0.2224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No