Information card for entry 4112742

Structure parameters

• Formula: C37 H36 B N7 O S Zn
• Calculated formula: C37 H36 B N7 O S Zn
• SMILES: [Zn]123([S]=c4ccn(c(c4O1)C)C)[n]1n(c(cc1c1ccccc1)C)[BH](n1[n]3c(cc1C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1
• 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: 11.7126 ± 0.0012 Å
• b: 18.0552 ± 0.0019 Å
• c: 25.683 ± 0.003 Å
• α: 106.762 ± 0.002°
• β: 90.346 ± 0.002°
• γ: 104.607 ± 0.002°
• Cell volume: 5014.2 ± 0.9 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: 0.1102
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No