Information card for entry 7005541

Structure parameters

• Formula: C18 H38 Cl2 Cu N4 O14
• Calculated formula: C18 H38 Cl2 Cu N4 O14
• SMILES: [Cu]12345[O]=C(O)CC[N]65CCC[N]54CC[N]2(CCC(=[O]1)O)CCC[N]3(CC6)CC5.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[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: 8.7623 ± 0.0005 Å
• b: 17.9633 ± 0.001 Å
• c: 17.2184 ± 0.001 Å
• α: 90°
• β: 93.218 ± 0.001°
• γ: 90°
• Cell volume: 2705.9 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No