Information card for entry 1543463

Structure parameters

• Formula: C138 H178 Cl N2 Na Ni6 O52 Si12
• Calculated formula: C138 H178 Cl N2 Na Ni6 O52 Si12
• SMILES: C1COCC[O]1[Ni]123[O]4[Si]5(O[Si]6([O]7[Ni]84([N]#Cc4ccccc4)[O]3[Si]3(O[Si]4(O[Si]9([O]%10[Ni]7([O]7CCOCC7)([O]7[Si](O6)(O[Si]6(O[Si]%11(O[Si]([O]1[Ni]1%12([O]%13[Si](O[Si](O3)([O]21)c1ccccc1)(O[Si]([O]1[Ni]%13([N]#Cc2ccccc2)([O]6[Ni]%1071[O]1CCOCC1)[O]%11%12)(O9)c1ccccc1)c1ccccc1)[O]1CCOCC1)(O5)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[O]84)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.C1COCCO1.C1OCCOC1.C1COCCO1.C1OCCOC1.C1OCCOC1.[Na]([OH2])([OH2])([O]1CCOCC1)([O]1CCOCC1)([O]1CCOCC1)[O]1CCOCC1.[Cl-]
• Title of publication: Novel Cage-Like Hexanuclear Nickel(II) Silsesquioxane. Synthesis, Structure, and Catalytic Activity in Oxidations with Peroxides.
• Authors of publication: Bilyachenko, Alexey N.; Yalymov, Alexey I.; Shul'pina, Lidia S.; Mandelli, Dalmo; Korlyukov, Alexander A.; Vologzhanina, Anna V.; Es'kova, Marina A.; Shubina, Elena S.; Levitsky, Mikhail M.; Shul'pin, Georgiy B.
• Journal of publication: Molecules (Basel, Switzerland)
• Year of publication: 2016
• Journal volume: 21
• Journal issue: 5
• Pages of publication: 665
• a: 16.1899 ± 0.0012 Å
• b: 18.2778 ± 0.0014 Å
• c: 27.093 ± 0.002 Å
• α: 90°
• β: 101.513 ± 0.002°
• γ: 90°
• Cell volume: 7855.9 ± 1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 8
• 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: 0.1883
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No