Information card for entry 1558353

Structure parameters

• Formula: C38 H32 B N7 O2 S Zn
• Calculated formula: C38 H32 B N7 O2 S Zn
• SMILES: [Zn]123([n]4n(c(cc4c4ccccc4)C)[BH](n4[n]3c(c3ccccc3)cc4C)n3[n]1c(c1ccccc1)cc3C)[n]1c(sc3c1cccc3)C(=O)O2
• 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: 11.8071 ± 0.0005 Å
• b: 20.2004 ± 0.001 Å
• c: 14.5401 ± 0.0011 Å
• α: 90°
• β: 95.99 ± 0.002°
• γ: 90°
• Cell volume: 3449 ± 0.3 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: 0.028
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No