Information card for entry 1558347

Structure parameters

• Formula: C45 H41 B N8 O2 S Zn
• Calculated formula: C45 H41 B N8 O2 S Zn
• SMILES: [Zn]123(OC(=NOC)c4sc5c([n]24)cccc5)[n]2n(c(cc2c2ccccc2)C)[BH](n2[n]1c(c1ccccc1)cc2C)n1[n]3c(cc1C)c1ccccc1.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: 13.2942 ± 0.0013 Å
• b: 16.9309 ± 0.0019 Å
• c: 18.117 ± 0.002 Å
• α: 90°
• β: 90.612 ± 0.004°
• γ: 90°
• Cell volume: 4077.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0491
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No