Information card for entry 7027067

Structure parameters

• Formula: C14 H32 Cl3 N6 O13 V
• Calculated formula: C14 H32 Cl3 N6 O13 V
• SMILES: [V]12345([N]6(CC[N]1(CC[N]2(CC6)CC(N)=[O]5)CC(N)=[O]4)CC(N)=[O]3)Cl.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.CO
• 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: 13.284 ± 0.003 Å
• b: 11.925 ± 0.003 Å
• c: 32.508 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5150 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections: 0.1381
• Weighted residual factors for significantly intense reflections: 0.1319
• Goodness-of-fit parameter for all reflections: 1.147
• Goodness-of-fit parameter for significantly intense reflections: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No