Information card for entry 2210886

Structure parameters

• Chemical name: (1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane-7,16-diacetato)nickel(II)
• Formula: C16 H28 N2 Ni O8
• Calculated formula: C16 H28 N2 Ni O8
• SMILES: C1[N]23CC(=O)O[Ni]4562[N](CCOCC[O]4C1)(CC[O]5CCOCC3)CC(=O)O6
• Title of publication: (1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane-7,16-diacetato)nickel(II)
• Authors of publication: Duriska, Martin B.; Batten, Stuart R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m2930 - m2931
• a: 6.932 ± 0.0002 Å
• b: 7.4993 ± 0.0002 Å
• c: 9.0751 ± 0.0002 Å
• α: 80.522 ± 0.002°
• β: 70.068 ± 0.002°
• γ: 87.206 ± 0.002°
• Cell volume: 437.44 ± 0.02 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0307
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes