Information card for entry 7016206

Structure parameters

• Formula: C27 H42 B N9 S Zn
• Calculated formula: C27 H42 B N9 S Zn
• SMILES: [BH]12n3c(C)nc(C(C)(C)C)[n]3[Zn]([n]3c(C(C)(C)C)nc(C)n13)([n]1c(C)nc(C(C)(C)C)n21)Sc1ccccc1
• 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: 9.2539 ± 0.0011 Å
• b: 17.075 ± 0.002 Å
• c: 18.952 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2994.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No