Information card for entry 7005539

Structure parameters

• Formula: C16 H34 Cl Cu N4 Na O11
• Calculated formula: C16 H34 Cl Cu N4 Na O11
• SMILES: [Na+].Cl(=O)(=O)(=O)[O-].[Cu]12345OC(=O)CC[N]65CC[N]54CC[N]3(CC[N]2(CC6)CC5)CCC(=O)O1.O.O.O
• 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: 8.0242 ± 0.0005 Å
• b: 9.3141 ± 0.0006 Å
• c: 15.3597 ± 0.001 Å
• α: 96.607 ± 0.001°
• β: 97.359 ± 0.001°
• γ: 92.542 ± 0.001°
• Cell volume: 1128.9 ± 0.13 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 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: 0.0372
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No