Information card for entry 7009173

Structure parameters

• Formula: C20 H48 Cl4 Gd N8 Na O24
• Calculated formula: C20 H40 Cl4 Gd N8 Na O24
• SMILES: [Gd]1234567([OH2])[N]8(CC[N]1(CC[N]2(CC[N]3(CC8)CC(=[O]7)NC)CC(=[O]6)NC)CC(=[O]5)NC)CC(=[O]4)NC.Cl(O[Na]1(OCl(=[O]1)(=O)=O)(OCl(=O)(=O)=O)([OH2])[OH2])(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].O
• Title of publication: Thermodynamic and structural properties of Gd3+ complexes with functionalized macrocyclic ligands based upon 1,4,7,10-tetraazacyclododecane
• Authors of publication: Bianchi, Antonio; Calabi, Luisella; Giorgi, Claudia; Losi, Pietro; Mariani, Palma; Paoli, Paola; Rossi, Patrizia; Valtancoli, Barbara; Virtuani, Mario
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 5
• Pages of publication: 697
• a: 11.558 ± 0.006 Å
• b: 13.251 ± 0.009 Å
• c: 14.713 ± 0.009 Å
• α: 94.29 ± 0.09°
• β: 109.65 ± 0.08°
• γ: 102.97 ± 0.06°
• Cell volume: 2040 ± 3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections: 0.139
• Weighted residual factors for significantly intense reflections: 0.1306
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for significantly intense reflections: 1.053
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No