Information card for entry 7018220

Structure parameters

• Formula: C54 H50 B2 Cu N18
• Calculated formula: C54 H50 B2 Cu N18
• SMILES: [BH]12n3c(C)nc(c4ccccc4)[n]3[Cu]34([n]5n2c(nc5C)c2ccccc2)([n]2c(c5ccccc5)nc(C)n2[BH](n2[n]3c(nc2C)c2ccccc2)n2[n]4c(nc2c2ccccc2)C)[n]2n1c(nc2c1ccccc1)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: 10.177 ± 0.002 Å
• b: 10.959 ± 0.002 Å
• c: 11.986 ± 0.002 Å
• α: 67.639 ± 0.006°
• β: 86.395 ± 0.005°
• γ: 77.426 ± 0.005°
• Cell volume: 1206.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No