Information card for entry 4105426

Structure parameters

• Formula: C42 H54.6 Cl7.4 N10 O2.3
• Calculated formula: C42 H53.4 Cl7.4 N10 O2.3
• Title of publication: Macrocycles with Switchable exo/endo Metal Binding Sites
• Authors of publication: Lei-lei Tian; Chun Wang; Sandipan Dawn; Mark D. Smith; Jeanette A. Krause; Linda S. Shimizu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 17620 - 17629
• a: 11.8857 ± 0.0005 Å
• b: 15.0339 ± 0.0007 Å
• c: 13.5999 ± 0.0006 Å
• α: 90°
• β: 101.561 ± 0.001°
• γ: 90°
• Cell volume: 2380.84 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No