Information card for entry 1551071

Structure parameters

• Formula: C12 H25 Cl3 Co N4
• Calculated formula: C12 H25 Cl3 Co N4
• Title of publication: In-depth investigation of large axial magnetic anisotropy in monometallic 3d complexes using frequency domain magnetic resonance and ab initio methods: a study of trigonal bipyramidal Co(II)
• Authors of publication: Murrie, Mark; Hay, Moya; Sarkar, Arup; Craig, Gavin A.; Bhaskaran, Lakshmi; Nehrkorn, Joscha; Ozerov, Mykhaylo; Marriott, Katie; Wilson, Claire; Rajaraman, Gopalan; Hill, Stephen
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.581 ± 0.003 Å
• b: 10.581 ± 0.003 Å
• c: 12.329 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1195.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 155
• Hermann-Mauguin space group symbol: R 3 2
• Hall space group symbol: R 3 2"
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No