Information card for entry 4311000

Structure parameters

• Formula: C35 H33 B N6 S2 Zn
• Calculated formula: C35 H33 B N6 S2 Zn
• SMILES: [Zn]12(SCc3sccc3)[n]3n(c(cc3c3ccccc3)C)[BH](n3[n]1c(cc3C)c1ccccc1)n1[n]2c(c2ccccc2)cc1C
• 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: 17.9294 ± 0.001 Å
• b: 16.9188 ± 0.0009 Å
• c: 10.6776 ± 0.0006 Å
• α: 90°
• β: 102.251 ± 0.001°
• γ: 90°
• Cell volume: 3165.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No