Information card for entry 4115003

Structure parameters

• Formula: C19.5 H32.5 Cl9.5 N4 Zn
• Calculated formula: C19.5 H32.5 Cl9.5 N4 Zn
• Title of publication: Structure and Dynamics of Metallomacrocycles: Recognition of Zinc Xylyl-Bicyclam by an HIV Coreceptor
• Authors of publication: Xiangyang Liang; John A. Parkinson; Michael Weishäupl; Robert O. Gould; Stephen J. Paisey; Hye-seo Park; Tina M. Hunter; Claudia A. Blindauer; Simon Parsons; Peter J. Sadler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 9105 - 9112
• a: 10.1721 ± 0.0006 Å
• b: 24.0538 ± 0.0015 Å
• c: 12.9207 ± 0.0008 Å
• α: 90°
• β: 101.93 ± 0.001°
• γ: 90°
• Cell volume: 3093.1 ± 0.3 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: 0.0549
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No