Information card for entry 1558334

Structure parameters

• Formula: C39 H33 B N10 O2 Zn
• Calculated formula: C39 H33 B N10 O2 Zn
• SMILES: [Zn]123([n]4n(c(cc4c4ccccc4)C)[BH](n4[n]2c(cc4C)c2ccccc2)n2[n]1c(c1ccccc1)cc2C)N1C(=O)ON=C1c1[nH]c2c([n]31)cccc2
• 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: 19.2031 ± 0.0017 Å
• b: 17.4413 ± 0.0016 Å
• c: 10.8662 ± 0.001 Å
• α: 90°
• β: 103.602 ± 0.003°
• γ: 90°
• Cell volume: 3537.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0622
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No