Information card for entry 4115592

Structure parameters

• Formula: C96 H163 Cu10 La2 N20 O79
• Calculated formula: C96 H108 Cu10 La2 N20 O42
• Title of publication: Chiral 15-Metallacrown-5 Complexes Differentially Bind Carboxylate Anions
• Authors of publication: Annabel D. Cutland; Jason A. Halfen; Jeff W. Kampf; Vincent L. Pecoraro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 6211 - 6212
• a: 14.6821 ± 0.0002 Å
• b: 38.1937 ± 0.0007 Å
• c: 15.6385 ± 0.0002 Å
• α: 90°
• β: 117.862 ± 0.001°
• γ: 90°
• Cell volume: 7752.9 ± 0.2 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.115
• Residual factor for significantly intense reflections: 0.109
• Weighted residual factors for significantly intense reflections: 0.2968
• Weighted residual factors for all reflections included in the refinement: 0.3009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No