Information card for entry 7024552

Structure parameters

• Formula: C54 H50 B2 N18 Zn
• Calculated formula: C54 H50 B2 N18 Zn
• SMILES: [BH]12n3c(nc(c4ccccc4)[n]3[Zn]34([n]5c(c6ccccc6)nc(C)n15)([n]1c(c5ccccc5)nc(C)n21)[n]1c(c2ccccc2)nc(C)n1[BH](n1c(C)nc(c2ccccc2)[n]31)n1c(C)nc(c2ccccc2)[n]41)C
• Title of publication: New alkylzinc complexes with bulky tris(triazolyl)borate ligands: surprising water stability and reactivity.
• Authors of publication: Kumar, Mukesh; Papish, Elizabeth T.; Zeller, Matthias; Hunter, Allen D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 1
• Pages of publication: 59 - 61
• a: 13.9305 ± 0.0003 Å
• b: 13.9305 ± 0.0003 Å
• c: 43.3326 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7282.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No