Information card for entry 7709426

Structure parameters

• Chemical name: (1,8-bis(phenyl)-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: C18 H16 B2 N6 Ni O6
• Calculated formula: C18 H16 B2 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: 11.291 ± 0.006 Å
• b: 11.251 ± 0.004 Å
• c: 15.826 ± 0.006 Å
• α: 90°
• β: 104.49 ± 0.02°
• γ: 90°
• Cell volume: 1946.5 ± 1.5 ų
• Cell temperature: 214.44 K
• Ambient diffraction temperature: 214.44 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No