Information card for entry 7027071

Structure parameters

• Formula: C12 H24 Cl2 N6 Ni O11
• Calculated formula: C12 H22 Cl2 N6 Ni O11
• SMILES: [Ni]12345[O]=C(N)C[N]63CC[N]4(CC[N]5(CC6)CC(=[O]2)N)CC(=[O]1)N.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Nitrogen versus oxygen co-ordination of carboxamide-functionalized triazacyclononane ligands in transition metal ion complexes
• Authors of publication: Weyhermüller, Thomas; Weighardt, Karl; Chaudhuri, Phalguni
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 22
• Pages of publication: 3805
• a: 18.034 ± 0.001 Å
• b: 11.874 ± 0.001 Å
• c: 10.573 ± 0.002 Å
• α: 90°
• β: 106.43 ± 0.01°
• γ: 90°
• Cell volume: 2171.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1161
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections: 0.2126
• Weighted residual factors for significantly intense reflections: 0.1768
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No