Information card for entry 2233878

Structure parameters

• Chemical name: Triaquachlorido(18-crown-6)barium chloride
• Formula: C12 H30 Ba Cl2 O9
• Calculated formula: C12 H30 Ba Cl2 O9
• SMILES: [Ba]12345([OH2])[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[Cl-].[Cl-].O.O
• Title of publication: Triaquachlorido(18-crown-6)barium chloride
• Authors of publication: Zhao, Min-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: m286
• a: 14.962 ± 0.003 Å
• b: 13.416 ± 0.003 Å
• c: 10.347 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2077 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes