Information card for entry 1558342

Structure parameters

• Formula: C45 H41 B N8 O2 S Zn
• Calculated formula: C45 H41 B N8 O2 S Zn
• SMILES: [Zn]123(OC(=NOC)c4[n]3sc3c4cccc3)[n]3n(c(cc3c3ccccc3)C)[BH](n3[n]2c(cc3C)c2ccccc2)n2[n]1c(c1ccccc1)cc2C.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: 11.7747 ± 0.0006 Å
• b: 12.2627 ± 0.0006 Å
• c: 16.6658 ± 0.0008 Å
• α: 88.998 ± 0.002°
• β: 71.411 ± 0.001°
• γ: 63.502 ± 0.001°
• Cell volume: 2019.03 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No