Information card for entry 7018224

Structure parameters

• Formula: C54 H50 B2 Mn N18
• Calculated formula: C54 H50 B2 Mn N18
• SMILES: [BH]12n3c(nc([n]3[Mn]34([n]5c(c6ccccc6)nc(C)n15)([n]1c(c5ccccc5)nc(C)n21)[n]1c(c2ccccc2)nc(C)n1[BH](n1c(C)nc(c2ccccc2)[n]31)n1c(C)nc(c2ccccc2)[n]41)c1ccccc1)C
• 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: 13.8711 ± 0.0008 Å
• b: 13.8711 ± 0.0008 Å
• c: 43.853 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7307.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No