Information card for entry 4307067

Structure parameters

• Formula: C88 H118 Ba2 O57 Ti10
• Calculated formula: C88 H118 Ba2 O57 Ti10
• SMILES: [Ba]12345678[O]9[Ti]%10%11%12([O]=C(C(=C)C)O1)[O]=C(C(=C)C)O[Ti]9%13(OC(=[O]4)C(=C)C)([O]=C(C(=C)C)O%10)O[Ti]149(OC(=[O]%13)C(=C)C)O[Ti]%10%13%14([O]=C(C(=C)C)O4)[O]4[Ba]%15%16%17%18%19([O]%10C(C)C[O]%13C)([O]2)([O]3)[O]2[Ti]3%13([O]=C(C(=C)C)O[Ti]%102([O]%16[Ti]2%16(O[Ti]([O]7%11)(OC(C(=C)C)=[O]2)([O]=C(C(=C)C)O%17)(OC(C(=C)C)=[O]%16)[O]=C(O%12)C(=C)C)(OC(=[O]%10)C(=C)C)[O]=C(C(=C)C)O5)(OC(C(=C)C)=[O]3)OC(=[O]%18)C(=C)C)([O]%19[Ti]%104(O[Ti]4([O]69)(OC(C(=C)C)=[O]1)([O]=C(C(=C)C)O%10)[O](CC(C)[O]84)C)(OC(C(=C)C)=[O]%14)[O]=C(C(=C)C)O%13)OC(C(=C)C)=[O]%15
• Title of publication: New Methacrylate-Functionalized Ba and Ba-Ti Oxoclusters as Potential Nanosized Building Blocks for Inorganic-Organic Hybrid Materials: Synthesis and Characterization
• Authors of publication: Alberto Albinati; Francesco Faccini; Silvia Gross; Guido Kickelbick; Silvia Rizzato; Alfonso Venzo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3459 - 3466
• a: 14.4641 ± 0.0005 Å
• b: 31.1688 ± 0.0011 Å
• c: 31.0116 ± 0.0011 Å
• α: 90°
• β: 92.991 ± 0.001°
• γ: 90°
• Cell volume: 13961.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1381
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No