Information card for entry 7016197

Structure parameters

• Formula: C131 H118 B3 N33 O18 Zn3
• Calculated formula: C131 H118 B3 N33 O18 Zn3
• SMILES: [BH]12n3c(C)nc(c4ccccc4)[n]3[Zn]([n]3c(c4ccccc4)nc(C)n13)([n]1c(c3ccccc3)nc(C)n21)Oc1ccc(cc1)N(=O)=O.c1(ccc(cc1)N(=O)=O)O.Cc1ccccc1
• 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: 13.5636 ± 0.0012 Å
• b: 14.5278 ± 0.0013 Å
• c: 36.29 ± 0.003 Å
• α: 87.8045 ± 0.0014°
• β: 79.9926 ± 0.0014°
• γ: 64.3664 ± 0.0013°
• Cell volume: 6343.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0886
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No