Information card for entry 4303097

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) triperchlorate
• Formula: C22 H42 Cl3 N5 Ni O12
• Calculated formula: C22 H42 Cl3 N5 Ni O12
• 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: 8.6725 ± 0.0013 Å
• b: 9.3257 ± 0.0014 Å
• c: 37.872 ± 0.006 Å
• α: 90°
• β: 90.524 ± 0.002°
• γ: 90°
• Cell volume: 3062.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No