Information card for entry 1517339

Structure parameters

• Formula: C12 H30 Br2 Co N4
• Calculated formula: C12 H30 Br2 Co N4
• SMILES: [Br-].Br[Co]123[N](CC[N]1(C)C)(CC[N]2(C)C)CC[N]3(C)C
• Title of publication: Ising-type magnetic anisotropy and single molecule magnet behaviour in mononuclear trigonal bipyramidal Co(ii) complexes
• Authors of publication: Ruamps, Renaud; Batchelor, Luke J.; Guillot, Régis; Zakhia, Georges; Barra, Anne-Laure; Wernsdorfer, W.; Guihéry, Nathalie; Mallah, Talal
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 3418
• a: 12.0262 ± 0.0004 Å
• b: 12.0262 ± 0.0004 Å
• c: 12.0262 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1739.34 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0288
• Weighted residual factors for all reflections included in the refinement: 0.0295
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1515909
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No