Information card for entry 1558345

Structure parameters

• Formula: C38 H32 B N11 S Zn
• Calculated formula: C38 H32 B N11 S Zn
• SMILES: [Zn]123([n]4n(c(cc4c4ccccc4)C)[BH](n4[n]1c(c1ccccc1)cc4C)n1[n]2c(c2ccccc2)cc1C)n1nnnc1c1[n]3sc2ccccc12
• 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: 11.3854 ± 0.0009 Å
• b: 12.2324 ± 0.0009 Å
• c: 12.9278 ± 0.0011 Å
• α: 95.296 ± 0.002°
• β: 103.872 ± 0.002°
• γ: 100.76 ± 0.002°
• Cell volume: 1699.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No