Information card for entry 7006287

Structure parameters

• Formula: C22 H53.64 F12 Hg N6 O2.82 P2
• Calculated formula: C22 H48 F12 Hg N6 O2.82 P2
• Title of publication: Octahedral and trigonal prismatic structure preferences in a bicyclic hexaamine cage for zinc(II), cadmium(II) and mercury(II) ions.
• Authors of publication: Bygott, Alexia M. T.; Geue, Rodney J.; Ralph, Stephen F.; Sargeson, Alan M.; Willis, Anthony C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 42
• Pages of publication: 4778 - 4787
• a: 19.76 ± 0.05 Å
• b: 16.49 ± 0.03 Å
• c: 11.03 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3594 ± 13 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections: 1.955
• Goodness-of-fit parameter for all reflections included in the refinement: 2.061
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No