Information card for entry 7709425

Structure parameters

• Common name: Ni-Et-OMe
• Chemical name: (1,8-bis(3,5-dimethoxyphenyl)-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: C34 H48 B2 N6 Ni O10
• Calculated formula: C34 H48 B2 N6 Ni O10
• 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: 26.8983 ± 0.0012 Å
• b: 8.7226 ± 0.0004 Å
• c: 17.7343 ± 0.0007 Å
• α: 90°
• β: 117.8 ± 0.002°
• γ: 90°
• Cell volume: 3680.6 ± 0.3 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No