Information card for entry 7005542

Structure parameters

• Formula: C37 H70 Cl3 Cu2 N8 Na3 O21
• Calculated formula: C37 H67 Cl3 Cu2 N8 Na3 O21
• SMILES: [Cu]12345OC(=O)CC[N]65CCC[N]52CC[N]3(CCC[N]4(CC6)CC5)CCC(=O)O1.[Cu]1234OC(=O)CC[N]52CCC[N]23CC[N]4(CCC[N]1(CC5)CC2)CCC(=O)[O-].CO.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Na+].[Na+].[Na+]
• Title of publication: The long and short of it: the influence of N-carboxyethyl versusN-carboxymethyl pendant arms on in vitro and in vivo behavior of copper complexes of cross-bridged tetraamine macrocycles.
• Authors of publication: Heroux, Katie J.; Woodin, Katrina S.; Tranchemontagne, David J.; Widger, Peter C. B.; Southwick, Evan; Wong, Edward H.; Weisman, Gary R.; Tomellini, Sterling A.; Wadas, Thaddeus J.; Anderson, Carolyn J.; Kassel, Scott; Golen, James A.; Rheingold, Arnold L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 21
• Pages of publication: 2150 - 2162
• a: 15.6342 ± 0.0017 Å
• b: 34.587 ± 0.004 Å
• c: 9.4238 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5095.8 ± 1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No