Information card for entry 4317617

Structure parameters

• Chemical name: 1,4,7,10-tetrakis((S)-2-hydroxy-3-phenoxypropyl) -1,4,7,10-tetraazacyclododecanecadmium(II) bis(p-nitrophenolate)
• Formula: C56 H68 Cd N6 O14
• Calculated formula: C56 H68 Cd N6 O14
• SMILES: C1C[N]23CC[N]45[Cd]6782([N]1(CC[N]7(CC4)C[C@@H](COc1ccccc1)[OH]8)C[C@H]([OH]6)COc1ccccc1)([OH][C@@H](C3)COc1ccccc1)[OH][C@@H](C5)COc1ccccc1.c1([O-])ccc(cc1)N(=O)=O.c1([O-])ccc(cc1)N(=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: 10.7328 ± 0.0001 Å
• b: 10.7328 ± 0.0001 Å
• c: 46.1644 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5317.82 ± 0.1 ų
• Cell temperature: 203 K
• Ambient diffraction temperature: 203 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections: 1.73
• Goodness-of-fit parameter for all reflections included in the refinement: 1.73
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No