Information card for entry 4337349

Structure parameters

• Formula: C42 H98 Ba4 Cl4 O29 Ti2
• Calculated formula: C42 H98 Ba4 Cl4 O29 Ti2
• SMILES: [Ba]12345(Cl)([O]([Ti]678(OCCOC)O[Ti]9%10%11(OCCOC)[O]%12[Ba]%13%14([O]6([Ba]6%15(Cl)([O]28CC[O]6C)([O]CCOC)[O]5%10CC[O]%15C)CC[O]%13C)([O]27CC[O](C)[Ba]52(Cl)([O]39CC[O]4C)([O]%11%14CC[O]5C)OCCOC)(Cl)([O](CC%12)C)OCCOC)CC[O]1C)[O]CCOC
• Title of publication: Transformation of Barium-Titanium Chloro-Alkoxide Compound to BaTiO3 Nanoparticles by BaCl2 Elimination.
• Authors of publication: Kosińska-Klähn, Magdalena; John, Lukasz; Drąg-Jarząbek, Anna; Utko, Józef; Petrus, Rafał; Jerzykiewicz, Lucjan B.; Sobota, Piotr
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 1630 - 1636
• a: 12.377 ± 0.004 Å
• b: 12.681 ± 0.004 Å
• c: 13.374 ± 0.005 Å
• α: 107.28 ± 0.02°
• β: 102.53 ± 0.01°
• γ: 112.24 ± 0.02°
• Cell volume: 1721.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No