Information card for entry 2010534

Structure parameters

• Chemical name: [acetonitrile(4,11-dibenzyl-1,4,8,11- tetraazabicyclo[6.6.2]hexadecane-κ^4^N)]copper(II) bis(hexafluorophosphate)
• Formula: C28 H41 Cu F12 N5 P2
• Calculated formula: C28 H41 Cu F12 N5 P2
• SMILES: [Cu]123([N]4(CC[N]51CCC[N]2(CC[N]3(CCC4)CC5)Cc1ccccc1)Cc1ccccc1)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Copper(I) and copper(II) complexes of an ethylene cross-bridged cyclam
• Authors of publication: Hubin, Timothy J.; Alcock, Nathaniel W.; Busch, Daryle H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 37 - 39
• a: 9.9695 ± 0.0004 Å
• b: 10.561 ± 0.0005 Å
• c: 17.7607 ± 0.0008 Å
• α: 101.236 ± 0.001°
• β: 101.105 ± 0.001°
• γ: 109.157 ± 0.001°
• Cell volume: 1664.83 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.146
• 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: No
• Has Fobs: Yes