Information card for entry 2008979

Structure parameters

• Common name: Sodium(18-crown-6) Dicopper(I) Triiodide 1.5H~2~O
• Chemical name: Sodium(18-crown-6) Dicopper(I) Triiodide 1.5H~2~O
• Formula: C24 H54 Cu4 I6 Na2 O15
• Calculated formula: C24 H52 Cu4 I12 Na2 O15
• SMILES: [I]1[Cu]2345[I][Cu]6785[I][Cu]538([I]2)[I][Cu]1465[I]7.[OH2][Na]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[OH2][Na]12345([OH2])[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
• Title of publication: Aqua(benzo-15-crown-5)lithium–hexa-μ-iodotetracopper–benzo-15-crown-5 (2/1/2), bis[bis(benzo-15-crown-5)caesium] hexa-μ-iodotetracopper and μ-aqua-bis[aqua(18-crown-6)sodium] hexa-μ-iodotetracopper
• Authors of publication: Aliya Nurtaeva; Elizabeth M. Holt
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 1453 - 1457
• a: 11.303 ± 0.002 Å
• b: 13.926 ± 0.002 Å
• c: 15.268 ± 0.003 Å
• α: 90°
• β: 96.95 ± 0.01°
• γ: 90°
• Cell volume: 2385.6 ± 0.7 ų
• Cell temperature: 293 ± 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: 0.155
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No