Information card for entry 7014038

Structure parameters

• Chemical name: Bis(1,2,3,4,5-pentamethylcyclopentadienyl)barium(II) diglyme
• Formula: C26 H44 Ba O3
• Calculated formula: C26 H44 Ba O3
• SMILES: [Ba]123456789%10([O](CC[O]2CC[O]1C)C)([c]1([c]5([c]9([c]3([c]71C)C)C)C)C)[c]1([c]4([c]6([c]8([c]%101C)C)C)C)C
• Title of publication: Synthesis and characterisation of cyclopentadienyl complexes of barium: precursors for atomic layer deposition of BaTiO3.
• Authors of publication: Hatanpää, Timo; Vehkamäki, Marko; Mutikainen, Ilpo; Kansikas, Jarno; Ritala, Mikko; Leskelä, Markku
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 8
• Pages of publication: 1181 - 1188
• a: 15.107 ± 0.001 Å
• b: 15.107 ± 0.0019 Å
• c: 24.052 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5489.2 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No