Information card for entry 7000398

Structure parameters

• Common name: (N,N'-bis(o-fluorophenyl)diaza-18-crown-6)diperchlorato barium(ii)
• Chemical name: {N,N'-bis(o-fluorophenyl)diaza-18-crown-6}diperchlorato barium(II)
• Formula: C24 H32 Ba Cl2 F2 N2 O12
• Calculated formula: C24 H32 Ba Cl2 F2 N2 O12
• SMILES: [Ba]1234567([F]c8c([N]91CC[O]2CC[O]3CC[N]5(CC[O]6CC[O]7CC9)c1ccccc1[F]4)cccc8)(OCl(=O)(=O)=O)OCl(=O)(=O)=O
• Title of publication: Lariat ethers with fluoroaryl side-arms: a study of CF⋯metal cation interaction in the complexes of N-(o-fluoroaryl)azacrown ethers
• Authors of publication: Sazonov, Petr K.; Minacheva, Lidiya Kh.; Churakov, Andrei V.; Sergienko, Vladimir S.; Artamkina, Galina A.; Oprunenko, Yuri F.; Beletskaya, Irina P.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 5
• Pages of publication: 843 - 850
• a: 8.178 ± 0.003 Å
• b: 12.054 ± 0.003 Å
• c: 15.072 ± 0.004 Å
• α: 90°
• β: 99.02 ± 0.03°
• γ: 90°
• Cell volume: 1467.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.2164
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No