Information card for entry 1558343

Structure parameters

• Formula: C39 H32 B N9 O2 S Zn
• Calculated formula: C39 H32 B N9 O2 S Zn
• SMILES: [Zn]12(N3C(=NOC3=O)c3nsc4c3cccc4)[n]3n(c(cc3c3ccccc3)C)[BH](n3[n]2c(c2ccccc2)cc3C)n2[n]1c(c1ccccc1)cc2C
• Title of publication: Effect of Heterocycle Content on Metal Binding Isostere Coordination
• Authors of publication: Dick, Benjamin L.; Patel, Ashay; Cohen, Seth M.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 11.3437 ± 0.0006 Å
• b: 12.4724 ± 0.0006 Å
• c: 13.2663 ± 0.0007 Å
• α: 93.307 ± 0.002°
• β: 106.813 ± 0.002°
• γ: 102.442 ± 0.002°
• Cell volume: 1740.01 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0474
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No