Information card for entry 7018218

Structure parameters

• Formula: C27 H27 B Cl N9 Ni O
• Calculated formula: C27 H27 B Cl N9 Ni O
• SMILES: [BH]12n3c(C)nc(c4ccccc4)[n]3[Ni](Cl)([n]3c(c4ccccc4)nc(C)n13)([n]1c(c3ccccc3)nc(C)n21)[OH2]
• 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: 12.1457 ± 0.001 Å
• b: 16.6085 ± 0.0013 Å
• c: 13.3465 ± 0.001 Å
• α: 90°
• β: 90.63 ± 0.002°
• γ: 90°
• Cell volume: 2692.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No