Information card for entry 4317618

Structure parameters

• Chemical name: [1,4,7,10-tetrakis((S)-2-hydroxy-3-phenoxypropyl) -1,4,7,10-tetraazacyclododecanecadmium(II) (p-aminobenzoate)] ClO4
• Formula: C51 H66 Cd Cl N5 O14
• Calculated formula: C51 H66 Cd Cl N5 O14
• SMILES: [Cd]1234567[N]8(CC[N]1(CC[N]2(CC[N]3(CC8)C[C@@H](COc1ccccc1)[OH]7)C[C@@H](COc1ccccc1)[OH]6)C[C@@H](COc1ccccc1)[OH]5)C[C@@H](COc1ccccc1)[OH]4.Cl(=O)(=O)(=O)[O-].Nc1ccc(cc1)C(=O)[O-]
• Title of publication: Metal Ion-Dependent Molecular Inclusion Chemistry: Inclusion of Aromatic Anions by Coordinated 1,4,7,10-Tetrakis((S)-2-hydroxy-3-phenoxypropyl)-1,4,7,10-tetraazacyclododecane
• Authors of publication: Christopher B. Smith; Ashley K. W. Stephens; Kia S. Wallwork; Stephen F. Lincoln; Max R. Taylor; Kevin P. Wainwright
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1093 - 1100
• a: 10.561 ± 0.003 Å
• b: 11.823 ± 0.004 Å
• c: 12.284 ± 0.005 Å
• α: 111.5 ± 0.04°
• β: 91.1 ± 0.03°
• γ: 115.76 ± 0.03°
• Cell volume: 1255.8 ± 1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for all reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections: 1.46
• Goodness-of-fit parameter for all reflections included in the refinement: 1.46
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No