Information card for entry 2022573

Structure parameters

• Common name: Dicalcium barium hexakis(propanoate)
• Chemical name: Poly[hexa-μ-propanoato-bariumdicalcium]
• Formula: C18 H30 Ba Ca2 O12
• Calculated formula: C18 H30 Ba Ca2 O12
• Title of publication: Low-temperature phases of dicalcium barium hexakis(propanoate)
• Authors of publication: Fábry, Jan; Dušek, Michal
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 11
• Pages of publication: 683 - 690
• a: 12.4158 ± 0.0006 Å
• b: 12.7108 ± 0.0009 Å
• c: 18.3698 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2899 ± 0.3 ų
• Cell temperature: 240 K
• Ambient diffraction temperature: 240 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: 0.0525
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for significantly intense reflections: 2.35
• Goodness-of-fit parameter for all reflections included in the refinement: 2.22
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes