Information card for entry 4322363

Structure parameters

• Chemical name: (1,4,7,10‒tetrakis((S)‒2‒hydroxy‒3‒phenoxypropyl)‒1,4,7,10‒ tetraazacyclododecane)cadmium(II) perchlorate p‒toluenesulfonate
• Formula: C51 H67 Cd Cl N4 O15 S
• Calculated formula: C51 H67 Cd Cl N4 O15 S
• Title of publication: Metal Ion Dependent Molecular Inclusion Chemistry: Inclusion of p-Toluenesulfonate and p-Nitrophenolate within the Structure of Coordinated 1,4,7,10-Tetrakis((S)-2-hydroxy-3-phenoxypropyl)-1,4,7,10-tetraazacyclododecane
• Authors of publication: Christopher B. Smith; Kia S. Wallwork; Jennifer M. Weeks; Mark A. Buntine; Stephen F. Lincoln; Max R. Taylor; Kevin P. Wainwright
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 4986 - 4992
• a: 10.64 ± 0.0011 Å
• b: 11.907 ± 0.0012 Å
• c: 12.174 ± 0.0012 Å
• α: 111.96 ± 0.011°
• β: 91.77 ± 0.009°
• γ: 113.94 ± 0.011°
• Cell volume: 1276.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.038
• Goodness-of-fit parameter for all reflections: 1.698
• Goodness-of-fit parameter for significantly intense reflections: 1.696
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: xray_tube
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No