Information card for entry 4121548

Structure parameters

• Formula: C49 H46 B N8 O2 S Zn
• Calculated formula: C49 H46 B N8 O2 S Zn
• Title of publication: 'Unconventional' coordination chemistry by metal chelating fragments in a metalloprotein active site.
• Authors of publication: Martin, David P.; Blachly, Patrick G.; Marts, Amy R.; Woodruff, Tessa M.; de Oliveira, César A F; McCammon, J. Andrew; Tierney, David L.; Cohen, Seth M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 14
• Pages of publication: 5400 - 5406
• a: 9.5999 ± 0.0008 Å
• b: 13.3486 ± 0.001 Å
• c: 17.8637 ± 0.0015 Å
• α: 74.605 ± 0.004°
• β: 82.289 ± 0.005°
• γ: 89.169 ± 0.004°
• Cell volume: 2186.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No