Information card for entry 7005145

Structure parameters

• Formula: C22 H50 Cl2 Cu N6 O9
• Calculated formula: C22 H48 Cl2 Cu N6 O9
• Title of publication: An expanded cavity hexaamine cage for copper(II).
• Authors of publication: Bernhardt, Paul V.; Bramley, Richard; Geue, Rodney J.; Ralph, Stephen F.; Sargeson, Alan M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 12
• Pages of publication: 1244 - 1249
• a: 10.1288 ± 0.0002 Å
• b: 17.4431 ± 0.0003 Å
• c: 17.6656 ± 0.0003 Å
• α: 90°
• β: 99.828 ± 0.002°
• γ: 90°
• Cell volume: 3075.31 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.304
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No