Information card for entry 4330829

Structure parameters

• Chemical name: Calcium (amino-tris(methylenephosphonate)) hydrate(1/1/4.5)
• Formula: C3 H19 Ca N O13.5 P3
• Calculated formula: C3 H20 Ca N O14 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: 11.3382 ± 0.0005 Å
• b: 8.4555 ± 0.0004 Å
• c: 15.5254 ± 0.0007 Å
• α: 90°
• β: 90.655 ± 0.001°
• γ: 90°
• Cell volume: 1488.33 ± 0.12 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.04
• Goodness-of-fit parameter for significantly intense reflections: 1.54
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No