Information card for entry 4311005

Structure parameters

• Formula: C43 H40 B N7 O S Zn
• Calculated formula: C43 H40 B N7 O S Zn
• SMILES: [BH]12n3c(C)cc(c4ccccc4)[n]3[Zn]([n]3c(cc(C)n13)c1ccccc1)([n]1c(cc(C)n21)c1ccccc1)Oc1ccccc1C(=S)N.c1ccccc1
• Title of publication: Using Model Complexes To Augment and Advance Metalloproteinase Inhibitor Design
• Authors of publication: Faith E. Jacobsen; Seth M. Cohen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 3038 - 3047
• a: 12.0248 ± 0.001 Å
• b: 12.058 ± 0.0009 Å
• c: 15.0153 ± 0.0012 Å
• α: 84.23 ± 0.002°
• β: 75.737 ± 0.002°
• γ: 66.522 ± 0.002°
• Cell volume: 1935.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0797
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No