Information card for entry 4337642

Structure parameters

• Formula: C23 H35 Cu N5 O9 S
• Calculated formula: C23 H35 Cu N5 O9 S
• SMILES: C1C[N]23CC[N]4(CC[N]56CC[N]1(CCNS(=O)(=O)c1ccc(cc1)OC)[Cu]346(OC(=O)C2)OC(=O)C5)CC(=O)O
• Title of publication: Solution Structures, Stabilities, Kinetics, and Dynamics of DO3A and DO3A-Sulphonamide Complexes.
• Authors of publication: Takács, Anett; Napolitano, Roberta; Purgel, Mihály; Bényei, Attila Csaba; Zékány, László; Brücher, Ernő; Tóth, Imre; Baranyai, Zsolt; Aime, Silvio
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 2858 - 2872
• a: 21.913 ± 0.004 Å
• b: 9.224 ± 0.002 Å
• c: 12.878 ± 0.002 Å
• α: 90°
• β: 99.17 ± 0.05°
• γ: 90°
• Cell volume: 2569.7 ± 0.9 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: 0.1043
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No