Information card for entry 2011731

Structure parameters

• Formula: C6 H6 Ba Cl2 O7
• Calculated formula: C6 H6 Ba Cl2 O7
• SMILES: [Ba+2].[O-]C2=C(Cl)C(=O)C([O-])=C(C2=O)Cl.O.O.O
• Title of publication: A new polymorph of barium chloroanilate trihydrate
• Authors of publication: Kashino, Setsuo; Ishida, Hiroyuki; Fukunaga, Takeo; Oishi, Shuji
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 18 - 19
• a: 17.258 ± 0.004 Å
• b: 17.614 ± 0.004 Å
• c: 6.925 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2105.1 ± 0.9 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for all reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections: 1.608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.67
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes