Information card for entry 1558336

Structure parameters

• Formula: C40.5 H39 B N10 O3.5 Zn
• Calculated formula: C40.5 H39 B N10 O3.5 Zn
• SMILES: [Zn]123(N4C(=NOC4=O)c4[n]3[nH]c3c4cccc3)[n]3n(c(cc3c3ccccc3)C)[BH](n3[n]1c(c1ccccc1)cc3C)n1[n]2c(c2ccccc2)cc1C.OC.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: 22.1038 ± 0.0007 Å
• b: 18.2437 ± 0.0006 Å
• c: 20.8443 ± 0.0007 Å
• α: 90°
• β: 110.728 ± 0.001°
• γ: 90°
• Cell volume: 7861.5 ± 0.4 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: 0.0881
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No