Information card for entry 4345630

Structure parameters

• Formula: C34 H60 Cu6 N4 O24 Si10
• Calculated formula: C34 H60 Cu6 N4 O24 Si10
• SMILES: CO.[n]12c(c3[n](cccc3)[Cu]342[O]2[Cu]567[O]83[Cu]39([O]%10[Cu]%11%12%13[O]%14[Cu]%15%16([n]%17c(c%18[n]%15cccc%18)cccc%17)[O]%15%13[Cu]%13([O]5[Si]5(O[Si]2(C)O[Si](C)([O]79%12)O[Si]%15(O[Si](O%13)(O5)C)C)C)([O]6%11[Si]2(C)O[Si]8(O[Si](O3)(O[Si]%10(O[Si]%14(C)O2)C)C)C)[O]%16C)[O]4C)cccc1.CO
• Title of publication: Unusual Tri-, Hexa-, and Nonanuclear Cu(II) Cage Methylsilsesquioxanes: Synthesis, Structures, and Catalytic Activity in Oxidations with Peroxides.
• Authors of publication: Bilyachenko, Alexey N.; Kulakova, Alena N.; Levitsky, Mikhail M.; Petrov, Artem A.; Korlyukov, Alexander A.; Shul'pina, Lidia S.; Khrustalev, Victor N.; Dorovatovskii, Pavel V.; Vologzhanina, Anna V.; Tsareva, Ulyana S.; Golub, Igor E.; Gulyaeva, Ekaterina S.; Shubina, Elena S.; Shul'pin, Georgiy B.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 4093 - 4103
• a: 11.4722 ± 0.0004 Å
• b: 19.6547 ± 0.0006 Å
• c: 12.9181 ± 0.0004 Å
• α: 90°
• β: 94.479 ± 0.001°
• γ: 90°
• Cell volume: 2903.91 ± 0.16 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120.15 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: 0.0531
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No