Information card for entry 7228450

Structure parameters

• Formula: C12 H18 Ba O6 P2
• Calculated formula: C12 H18 Ba O6 P2
• Title of publication: Extracting structural trends from systematic variation of phosphonate/phosphonate monoester coordination polymers
• Authors of publication: Gelfand, Benjamin S.; Taylor, Jared M.; Shimizu, George K. H.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 26.457 ± 0.005 Å
• b: 6.0072 ± 0.0012 Å
• c: 21.021 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3340.9 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No