Information card for entry 1558351

Structure parameters

• Formula: C44 H39 B N8 O2 S Zn
• Calculated formula: C44 H39 B N8 O2 S Zn
• SMILES: [Zn]123(O/C(=N\O)c4sc5c([n]34)cccc5)[n]3n(c(cc3c3ccccc3)C)[BH](n3[n]2c(c2ccccc2)cc3C)n2[n]1c(cc2C)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: 18.2805 ± 0.0012 Å
• b: 24.6819 ± 0.0016 Å
• c: 17.9965 ± 0.0011 Å
• α: 90°
• β: 103.043 ± 0.001°
• γ: 90°
• Cell volume: 7910.5 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No