Information card for entry 7118045

Structure parameters

• Formula: C39 H53 B Cl Co N S3
• Calculated formula: C39 H53 B Cl Co N S3
• SMILES: C1C[S](C(C)C)[Co]23([N]1(CC[S]2C(C)C)CC[S]3C(C)C)Cl.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Tuning the Ising-type anisotropy in trigonal bipyramidal Co(ii) complexes.
• Authors of publication: Shao, Feng; Cahier, Benjamin; Guihéry, Nathalie; Rivière, Eric; Guillot, Régis; Barra, Anne-Laure; Lan, Yanhua; Wernsdorfer, Wolfgang; Campbell, Victoria E.; Mallah, Talal
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 92
• Pages of publication: 16475 - 16478
• a: 11.5577 ± 0.0005 Å
• b: 18.1837 ± 0.0008 Å
• c: 18.2006 ± 0.0008 Å
• α: 97.507 ± 0.002°
• β: 92.728 ± 0.002°
• γ: 92.84 ± 0.002°
• Cell volume: 3782 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No