Information card for entry 4330828

Structure parameters

• Chemical name: Barium (amino-tris(methylenephosphonate))
• Formula: C3 H10 Ba N O9 P3
• Calculated formula: C3 H10 Ba N O9 P3
• Title of publication: Linking 31P Magnetic Shielding Tensors to Crystal Structures: Experimental and Theoretical Studies on Metal(II) Aminotris(methylenephosphonates)
• Authors of publication: Johannes Weber; Gisbert Grossmann; Konstantinos D. Demadis; Nikos Daskalakis; Erica Brendler; Martin Mangstl; Jörn Schmedt auf der Günne
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11466 - 11477
• a: 7.6382 ± 0.0012 Å
• b: 8.4834 ± 0.0013 Å
• c: 9.1417 ± 0.0014 Å
• α: 101.766 ± 0.003°
• β: 95.984 ± 0.003°
• γ: 107.083 ± 0.002°
• Cell volume: 545.74 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0298
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No