Information card for entry 7709427

Structure parameters

• Chemical name: (1,8-bis(pentafluorophenyl)-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: C30 H30 B2 F10 N6 Ni O6
• Calculated formula: C30 H30 B2 F10 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: 11.7082 ± 0.0003 Å
• b: 12.2248 ± 0.0003 Å
• c: 13.9254 ± 0.0004 Å
• α: 67.623 ± 0.001°
• β: 88.326 ± 0.001°
• γ: 71.729 ± 0.001°
• Cell volume: 1740.9 ± 0.08 ų
• Cell temperature: 104.13 K
• Ambient diffraction temperature: 104.13 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No