Information card for entry 4303095

Structure parameters

• Chemical name: (3-[(2R,12S)-2,12-dimethyl-3,7,11,17-tetrazabicyclo- [11.3.1}heptadeca-1(16),13(17),14-trien-7-yl]-N,N-diethyl- propan-1-amine)-nickel(II) dicyanoborohydride toluene solvate
• Formula: C31 H55 B2 N7 Ni
• Calculated formula: C31 H55 B2 N7 Ni
• Title of publication: Nickel(II) Complexes of Monofunctionalized Pyridine-Azamacrocycles: Synthesis, Structures, Pendant Arm "On-Off" Coordination Equilibria, and Peroxidase-like Activity
• Authors of publication: Voltaire G. Organo; Alexander S. Filatov; Justin S. Quartararo; Zachary M. Friedman; Elena V. Rybak-Akimova
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 8456 - 8468
• a: 8.6608 ± 0.0007 Å
• b: 9.3337 ± 0.0008 Å
• c: 21.7606 ± 0.0018 Å
• α: 79.784 ± 0.001°
• β: 81.445 ± 0.001°
• γ: 83.13 ± 0.001°
• Cell volume: 1704 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No