Information card for entry 7709423

Structure parameters

• Chemical name: (1,8-bisphenyl-4,5,11,12,17,18-hexaethyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaaza-1,8-diboratabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene)-nickel
• Formula: C31 H42 B2 Cl2 N6 Ni O6
• Calculated formula: C31 H42 B2 Cl2 N6 Ni O6
• Title of publication: Ligand design of zero-field splitting in trigonal prismatic Ni(II) cage complexes.
• Authors of publication: Campanella, Anthony J.; Ozvat, Tyler M.; Zadrozny, Joseph M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 3341 - 3348
• a: 8.7045 ± 0.0003 Å
• b: 12.6193 ± 0.0005 Å
• c: 16.8514 ± 0.0006 Å
• α: 108.029 ± 0.002°
• β: 91.507 ± 0.002°
• γ: 100.848 ± 0.002°
• Cell volume: 1721.6 ± 0.11 ų
• Cell temperature: 100.02 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No