Information card for entry 1558337

Structure parameters

• Formula: C40 H40 B N9 O3 Zn
• Calculated formula: C40 H40 B N9 O3 Zn
• SMILES: [Zn]123([O](N=C(c4n[nH]c5c4cccc5)O2)C)[n]2n(c(cc2c2ccccc2)C)[BH](n2[n]3c(cc2C)c2ccccc2)n2[n]1c(cc2C)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: 11.652 ± 0.004 Å
• b: 12.368 ± 0.004 Å
• c: 13.917 ± 0.004 Å
• α: 92.104 ± 0.006°
• β: 105.552 ± 0.004°
• γ: 103.261 ± 0.009°
• Cell volume: 1870.3 ± 1 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: 0.0379
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No