Information card for entry 1530396

Structure parameters

• Formula: C14 H30 Cl4 N4 Ni O4
• Calculated formula: C14 H30 Cl4 N4 Ni O4
• SMILES: [Ni](Cl)(Cl)(Cl)([N]12CC[N+](CC1)(CC2)C)[N]12CC[N+](CC1)(CC2)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Pushing the limits of magnetic anisotropy in trigonal bipyramidal Ni(ii)
• Authors of publication: Marriott, Katie E. R.; Bhaskaran, Lakshmi; Wilson, Claire; Medarde, Marisa; Ochsenbein, Stefan T.; Hill, Stephen; Murrie, Mark
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 6823
• a: 12.3629 ± 0.0016 Å
• b: 12.8888 ± 0.0019 Å
• c: 13.1011 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2087.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No