Information card for entry 1558339

Structure parameters

• Formula: C39 H38 B N9 O3 Zn
• Calculated formula: C39 H38 B N9 O3 Zn
• SMILES: [Zn]123([O]=C(NO1)c1n[nH]c4c1cccc4)[n]1n(c(cc1c1ccccc1)C)[BH](n1[n]2c(c2ccccc2)cc1C)n1[n]3c(cc1C)c1ccccc1.OC
• 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: 11.5454 ± 0.0006 Å
• b: 12.4466 ± 0.0006 Å
• c: 13.3968 ± 0.0007 Å
• α: 87.861 ± 0.001°
• β: 72.845 ± 0.001°
• γ: 88.996 ± 0.001°
• Cell volume: 1838.16 ± 0.16 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: 0.0455
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No