Information card for entry 4303094

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]propanamide)-acetonitrile-nickel(II) diperchlorate acetonitrile solvate
• Formula: C22 H37 Cl2 N7 Ni O9
• Calculated formula: C22 H37 Cl2 N7 Ni O9
• SMILES: [Ni]1234([O]=C(N)CC[N]53CCC[NH]2[C@@H](c2[n]1c(ccc2)[C@@H]([NH]4CCC5)C)C)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• 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: 13.2106 ± 0.0015 Å
• b: 14.6125 ± 0.0017 Å
• c: 16.2692 ± 0.0019 Å
• α: 90°
• β: 108.913 ± 0.002°
• γ: 90°
• Cell volume: 2971 ± 0.6 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: 0.0745
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No