Information card for entry 7016200

Structure parameters

• Formula: C33 H30 B N9 O Zn
• Calculated formula: C33 H30 B N9 O Zn
• SMILES: [BH]12n3c(C)nc(c4ccccc4)[n]3[Zn]([n]3c(c4ccccc4)nc(C)n13)([n]1c(c3ccccc3)nc(C)n21)Oc1ccccc1
• 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: 16.954 ± 0.002 Å
• b: 11.5994 ± 0.0013 Å
• c: 17.447 ± 0.002 Å
• α: 90°
• β: 116.398 ± 0.002°
• γ: 90°
• Cell volume: 3073.3 ± 0.6 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: 0.0754
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No