Information card for entry 2013496

Structure parameters

• Formula: C34 H51 Cd N11 O18
• Calculated formula: C34 H51 Cd N11 O18
• SMILES: [Cd]1234567[N]8(CC[N]1(CC[N]2(CC[N]3(CC8)C[C@@H]([OH]4)C)C[C@@H]([OH]5)C)C[C@@H]([OH]6)C)C[C@@H]([OH]7)C.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.N#CC
• Title of publication: Λ-{1,4,7,10-Tetrakis[(<i>S</i>)-2-hydroxypropyl-κ<i>O</i>]-1,4,7,10-tetraazacyclododecane-κ^4^<i>N</i>}cadmium(II) bis(2,4,6-trinitrophenolate) acetonitrile solvate
• Authors of publication: Smith, Christopher B.; Lincoln, Stephen F.; Taylor, Max R.; Wainwright, Kevin P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: m358 - m360
• a: 10.98 ± 0.002 Å
• b: 16.575 ± 0.003 Å
• c: 11.64 ± 0.002 Å
• α: 90°
• β: 95.51 ± 0.01°
• γ: 90°
• Cell volume: 2108.6 ± 0.7 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for all reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections: 1.234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes