Information card for entry 7709424

Structure parameters

• Chemical name: (1,8-bis(phenyl)-4,5,11,12,17,18-hexachloro-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 H10 B2 Cl6 N6 Ni O6
• Calculated formula: C18 H10 B2 Cl6 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: 8.1747 ± 0.001 Å
• b: 12.442 ± 0.002 Å
• c: 13.2849 ± 0.0018 Å
• α: 96.637 ± 0.007°
• β: 103.105 ± 0.009°
• γ: 108.64 ± 0.007°
• Cell volume: 1220.8 ± 0.3 ų
• Cell temperature: 110.22 K
• Ambient diffraction temperature: 110.22 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: 0.0649
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No