Information card for entry 1558356

Structure parameters

• Formula: C50 H46 B N9 O2 Zn
• Calculated formula: C50 H46 B N9 O2 Zn
• SMILES: [Zn]123(O/C(=N\O)c4[n]1c1ccccc1[nH]4)[n]1n(c(cc1c1ccccc1)C)[BH](n1[n]3c(cc1C)c1ccccc1)n1[n]2c(c2ccccc2)cc1C.c1ccccc1.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: 11.902 ± 0.002 Å
• b: 13.512 ± 0.003 Å
• c: 15.071 ± 0.002 Å
• α: 65.558 ± 0.005°
• β: 87.822 ± 0.005°
• γ: 87.374 ± 0.008°
• Cell volume: 2203.7 ± 0.7 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: 0.0622
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No