Information card for entry 2010091

Structure parameters

• Chemical name: bisaquotetra(sodium-15-crown-5)tetraiododicopper(I)hexaiodotetracopper(I)]
• Formula: C40 H84 Cu6 I10 Na4 O22
• Calculated formula: C40 H80 Cu6 I10 Na4 O22
• SMILES: [Cu]12[I][Cu]1345[I]2[Cu]152([I]3)[I]4[Cu]2([I]1)I.I[Cu]12[I][Cu]2([I]1)I.[Na]1234[O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5.[Na]1234([O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5)[OH2].[Na]1234[O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5.[Na]1234([O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5)[OH2]
• Title of publication: Bis[aqua(15-crown-5)sodium] bis[(15-crown-5)sodium] hexaiodotetracopper(I) tetraiododicopper(I)
• Authors of publication: Hu, Guozhi; Holt, Elizabeth M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 10
• Pages of publication: 1578 - 1580
• a: 14.046 ± 0.003 Å
• b: 33.013 ± 0.007 Å
• c: 8.425 ± 0.002 Å
• α: 90°
• β: 96.11 ± 0.03°
• γ: 90°
• Cell volume: 3884.5 ± 1.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1839
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for all reflections: 0.2272
• Weighted residual factors for significantly intense reflections: 0.1673
• Goodness-of-fit parameter for all reflections: 0.907
• Goodness-of-fit parameter for significantly intense reflections: 1.197
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No