Information card for entry 1558344

Structure parameters

• Formula: C39 H37 B N8 O3 S Zn
• Calculated formula: C39 H37 B N8 O3 S Zn
• SMILES: [Zn]123([O]=C(NO3)c3nsc4c3cccc4)[n]3n(c(cc3c3ccccc3)C)[BH](n3[n]2c(cc3C)c2ccccc2)n2[n]1c(c1ccccc1)cc2C.OC
• 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: 11.767 ± 0.003 Å
• b: 13.044 ± 0.003 Å
• c: 14.552 ± 0.004 Å
• α: 110.451 ± 0.004°
• β: 94.891 ± 0.005°
• γ: 107.004 ± 0.004°
• Cell volume: 1957 ± 0.9 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: 0.0868
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No