Information card for entry 4115004

Structure parameters

• Formula: C36 H74 N8 O8 Zn2
• Calculated formula: C38 H74 N8 O10 Zn2
• SMILES: C1C[NH]2[Zn]345([N]1(CCC[NH]3CC[NH]4CCC2)Cc1ccc(C[N]23CC[NH]4CCC[NH]6CC[NH](CCC2)[Zn]2346OC(=[O]2)C)cc1)OC(=[O]5)C.C(=O)(C)[O-].CO.C(=O)(C)[O-].CO
• 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: 9.6516 ± 0.0019 Å
• b: 10.089 ± 0.002 Å
• c: 14.429 ± 0.003 Å
• α: 105.741 ± 0.003°
• β: 101.629 ± 0.003°
• γ: 94.304 ± 0.004°
• Cell volume: 1312 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No