Information card for entry 4112741

Structure parameters

• Formula: C36 H34 B N7 O S Zn
• Calculated formula: C36 H34 B N7 O S Zn
• SMILES: [Zn]123([n]4n(c(cc4c4ccccc4)C)[BH](n4[n]1c(c1ccccc1)cc4C)n1[n]2c(c2ccccc2)cc1C)[S]=c1n(cccc1O3)C
• Title of publication: New Beginnings for Matrix Metalloproteinase Inhibitors: Identification of High-Affinity Zinc-Binding Groups
• Authors of publication: David T. Puerta; Jana A. Lewis; Seth M. Cohen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 8388 - 8389
• a: 12.2734 ± 0.001 Å
• b: 12.3288 ± 0.001 Å
• c: 25.6 ± 0.002 Å
• α: 91.116 ± 0.001°
• β: 101.014 ± 0.001°
• γ: 118.295 ± 0.001°
• Cell volume: 3320.8 ± 0.5 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: 0.0888
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No