Information card for entry 1558346

Structure parameters

• Formula: C44 H38 B N11 S Zn
• Calculated formula: C44 H38 B N11 S Zn
• SMILES: [Zn]123(n4nnnc4c4sc5c([n]14)cccc5)[n]1n(c(cc1c1ccccc1)C)[BH](n1[n]2c(cc1C)c1ccccc1)n1[n]3c(c2ccccc2)cc1C.c1ccccc1
• 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: 11.4626 ± 0.0011 Å
• b: 24.908 ± 0.003 Å
• c: 14.0421 ± 0.0015 Å
• α: 90°
• β: 92.074 ± 0.004°
• γ: 90°
• Cell volume: 4006.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No