Information card for entry 7044090

Structure parameters

• Formula: C90 H103 Cs2 Cu4 N6 Na2 O30.5 Si12
• Calculated formula: C90 H103 Cs2 Cu4 N6 Na2 O30.5 Si12
• SMILES: [Cs+].[Cu]123[O]4[Cu]56O[Si]7(O[Si]8(O[Cu]9%10[O]%11[Si]%12(O[Si](O[Si](O1)(O[Si]4(O[Si](O5)(O[Si](O%12)(O9)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)O[Cu]1%11O[Si](O[Si]([O]%101)(O8)c1ccccc1)(O[Si](O[Si](O7)([O]26)c1ccccc1)(O3)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[Na+].O=CN(C)C.O=CN(C)C.O=CN(C)C.O.[Cs+].[Na+].O=CN(C)C.O=CN(C)C.O=CN(C)C
• Title of publication: Bi- and Tri-metallic Cage Silsesquioxanes: Features of Supramolecular Assembling and Magnetic Properties
• Authors of publication: Bilyachenko, Alexey; Korlyukov, Aleksander; Vologzhanina, Anna V. V.; Khrustalev, Victor N.; Kulakova, Alena Nikolaevna; Long, Jerome; Larionova, Joulia; Guari, Yannick; Dronova, Marina; Tsareva, Ulyana; Dorovatovskii, Pavel; Shubina, Elena; Levitsky, Mikhail
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.5529 ± 0.0004 Å
• b: 15.0155 ± 0.0005 Å
• c: 15.3739 ± 0.0005 Å
• α: 86.574 ± 0.001°
• β: 68.255 ± 0.001°
• γ: 70.24 ± 0.001°
• Cell volume: 2727.21 ± 0.15 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No