Information card for entry 7016202

Structure parameters

• Formula: C32 H32 B N9 O2 Zn
• Calculated formula: C32 H32 B N9 O2 Zn
• SMILES: [BH]12n3c(C)nc(c4ccccc4)[n]3[Zn]3([n]4c(c5ccccc5)nc(C)n14)([n]1c(c4ccccc4)nc(C)n21)OC(=CC(C)=[O]3)C
• Title of publication: Zinc complexes of Ttz(R,Me) with O and S donors reveal differences between Tp and Ttz ligands: acid stability and binding to H or an additional metal (Ttz(R,Me) = tris(3-R-5-methyl-1,2,4-triazolyl)borate; R = Ph, tBu).
• Authors of publication: Kumar, Mukesh; Papish, Elizabeth T.; Zeller, Matthias; Hunter, Allen D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 29
• Pages of publication: 7517 - 7533
• a: 18.67 ± 0.008 Å
• b: 16.257 ± 0.007 Å
• c: 10.399 ± 0.004 Å
• α: 90°
• β: 97.551 ± 0.009°
• γ: 90°
• Cell volume: 3129 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1416
• Residual factor for significantly intense reflections: 0.1014
• Weighted residual factors for significantly intense reflections: 0.2569
• Weighted residual factors for all reflections included in the refinement: 0.2837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No