Information card for entry 7028319

Structure parameters

• Formula: C48 H54 Cu2 Na2 O18 Si6
• Calculated formula: C48 H54 Cu2 Na2 O18 Si6
• SMILES: [Cu]123O[Si]4(O[Si]5(O[Cu]67[O]1[Si](O4)(O[Si](O6)(O[Si](O[Si](O5)([O]27)c1ccccc1)(O3)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[Na+].[Na+].O1CCOCC1.O1CCOCC1.O1CCOCC1
• Title of publication: Solvent-controlled synthesis of tetranuclear cage-like copper(II) silsesquioxanes. Remarkable features of the cage structures and their high catalytic activity in oxidation with peroxides.
• Authors of publication: Dronova, Marina S.; Bilyachenko, Alexey N.; Yalymov, Alexey I.; Kozlov, Yuriy N.; Shul'pina, Lidia S.; Korlyukov, Alexander A.; Arkhipov, Dmitry E.; Levitsky, Mikhail M.; Shubina, Elena S.; Shul'pin, Georgiy B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 2
• Pages of publication: 872 - 882
• a: 19.765 ± 0.002 Å
• b: 20.851 ± 0.002 Å
• c: 28.856 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11892 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1181
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No