Information card for entry 7008042

Structure parameters

• Formula: C20 H32 Cl2 N4 O12
• Calculated formula: C20 H32 Cl2 N4 O12
• SMILES: [Cl-].[Cl-].O=C(O)c1nc(C[NH+](CC(=O)O)CC[NH+](Cc2nc(ccc2)C(=O)O)CC(=O)O)ccc1.O.O.O.O
• Title of publication: The effect of pyridinecarboxylate chelating groups on the stability and electronic relaxation of gadolinium complexes.
• Authors of publication: Chatterton, Nicholas; Gateau, Christelle; Mazzanti, Marinella; Pécaut, Jacques; Borel, Alain; Helm, Lothar; Merbach, André
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 6
• Pages of publication: 1129 - 1135
• a: 7.159 ± 0.002 Å
• b: 8.014 ± 0.003 Å
• c: 24.123 ± 0.008 Å
• α: 84.739 ± 0.006°
• β: 87.999 ± 0.006°
• γ: 75.022 ± 0.006°
• Cell volume: 1331.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No