Information card for entry 2008138

Structure parameters

• Common name: cuprous bromide triphenylphosphite cubane tetramer
• Chemical name: tetra-μ~3~-bromo-tetrakis[(triphenyl phosphite-P)copper(I)]
• Formula: C72 H60 Br4 Cu4 O12 P4
• Calculated formula: C72 H60 Br4 Cu4 O12 P4
• SMILES: c1(ccccc1)O[P]([Cu]12[Br]3[Cu]4([P](Oc5ccccc5)(Oc5ccccc5)Oc5ccccc5)[Br]5[Cu]3([P](Oc3ccccc3)(Oc3ccccc3)Oc3ccccc3)[Br]2[Cu]5([P](Oc2ccccc2)(Oc2ccccc2)Oc2ccccc2)[Br]14)(Oc1ccccc1)Oc1ccccc1
• Title of publication: Cubane tetrameric complexes of copper(I) chloride and bromide with triphenyl phosphite
• Authors of publication: Pike, Robert D.; Starnes, William H. Jr; Carpenter, Gene B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 162 - 165
• a: 21.1645 ± 0.0001 Å
• b: 21.1645 ± 0.0001 Å
• c: 28.9378 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11225.7 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No