Information card for entry 4510497

Structure parameters

• Formula: C8 H16 Ba2 O14
• Calculated formula: C8 H16 Ba2 O14
• SMILES: C([O-])([C@H]1[C@H]([C@H](C(=O)[O-])[C@@H]1C(=O)[O-])C(=O)[O-])=O.[Ba+2].O.O.O.O.O.O.[Ba+2]
• Title of publication: Solid-State Reactivity of Supramolecular Isomers: A Study of thes-Block Coordination Polymers
• Authors of publication: Chanthapally, Anjana; Quah, Hong Sheng; Vittal, Jagadese J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2605
• a: 6.419 ± 0.0005 Å
• b: 7.9361 ± 0.0006 Å
• c: 8.911 ± 0.0007 Å
• α: 103.757 ± 0.001°
• β: 104.137 ± 0.001°
• γ: 106.945 ± 0.001°
• Cell volume: 397.04 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0157
• Residual factor for significantly intense reflections: 0.0156
• Weighted residual factors for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.0431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No