Information card for entry 7044094

Structure parameters

• Formula: C88 H88 Cu4 N8 Na4 O26 Si12
• Calculated formula: C88 H88 Cu4 N8 Na4 O26 Si12
• SMILES: [Cu]123[O]4[Si]5(O[Si]6(O[Si]7(O[Si]8(O[Si]([O]9[Si]%10([O]%11[Si]%12(O[Si]%13([O]%14[Si]%15([O]%16[Si]%17(O[Si]%18([O]%19[Si]([O]5[Na]5%19([OH2])([O]%17[Cu]%17([O]%15[Cu]%15([O]8[Na]9%11([O]%13%15)([N]#CC)[N]#CC)[O]7%17)[O]65)[N]#CC)([O]1[Cu]1([O]%18[Na]%14%16([O]%121)([N]#CC)[N]#CC)[O]2%10)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)([O]3[Na]4([OH2])[N]#CC)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.N#CC.N#CC
• 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: 12.4652 ± 0.0003 Å
• b: 14.2001 ± 0.0004 Å
• c: 15.2042 ± 0.0004 Å
• α: 97.541 ± 0.002°
• β: 94.028 ± 0.001°
• γ: 101.067 ± 0.001°
• Cell volume: 2605.73 ± 0.12 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No