Information card for entry 7018215

Structure parameters

• Formula: C55 H54 B2 Br2 N18 O Zn2
• Calculated formula: C55 H54 B2 Br2 N18 O Zn2
• Title of publication: Crowded bis ligand complexes of Ttz(Ph,Me) with first row transition metals rearrange due to ligand field effects: structural and electronic characterization (Ttz(Ph,Me) = tris(3-phenyl-5-methyl-1,2,4-triazolyl)borate).
• Authors of publication: Oseback, Shannon N.; Shim, Sarah W.; Kumar, Mukesh; Greer, Samuel M.; Gardner, Sean R.; Lemar, Keisha M.; Degregory, Paul R.; Papish, Elizabeth T.; Tierney, David L.; Zeller, Matthias; Yap, Glenn P. A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 9
• Pages of publication: 2774 - 2787
• a: 10.952 ± 0.003 Å
• b: 10.952 ± 0.003 Å
• c: 13.883 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1442.1 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No