Information card for entry 4511886

Structure parameters

• Formula: C8 H18 Ba3.5 N2 O22 P4
• Calculated formula: C8 H23 Ba3.5 N2 O22 P4
• Title of publication: Structural Systematics and Topological Analysis of Coordination Polymers with Divalent Metals and a Glycine-Derived Tripodal Phosphonocarboxylate
• Authors of publication: Demadis, Konstantinos D.; Armakola, Eirini; Papathanasiou, Konstantinos E.; Mezei, Gellert; Kirillov, Alexander M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 5234
• a: 9.3466 ± 0.0002 Å
• b: 12.7982 ± 0.0003 Å
• c: 13.2133 ± 0.0003 Å
• α: 67.255 ± 0.001°
• β: 74.391 ± 0.001°
• γ: 86.595 ± 0.001°
• Cell volume: 1402.13 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No