Information card for entry 1512480

Structure parameters

• Formula: C24 H49 Cl2 N7 Ni O10
• Calculated formula: C24 H49 Cl2 N7 Ni O10
• SMILES: [Ni]12345[NH]6C(C)(C)C[C@@H]([N]1(CC[NH]2C(C)(C)C[C@@H]([N]3(CC6)C[C@H](N4)OC)C)CC(=[NH]5)OC)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CC#N.[Ni]12345[NH]6C(C)(C)C[C@H]([N]1(CC[NH]2C(C)(C)C[C@H]([N]3(CC6)C[C@@H](N4)OC)C)CC(=[NH]5)OC)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CC#N
• Title of publication: Synthesis and hydrolysis of cis-octahedral nickel(II) complexes with C-racemic tetraaza macrocycles bearing two imidate ester pendant arms
• Authors of publication: Soonmoo Bang; Nahee Kim; Shin-Geol Kang; Jong Hwa Jeong
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 392
• Pages of publication: 184 - 191
• a: 12.8688 ± 0.0014 Å
• b: 17.306 ± 0.002 Å
• c: 15.1606 ± 0.0017 Å
• α: 90°
• β: 98.251 ± 0.002°
• γ: 90°
• Cell volume: 3341.4 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1352
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1983
• Weighted residual factors for all reflections included in the refinement: 0.2763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No