Information card for entry 2016429

Structure parameters

• Chemical name: Ethane-1,1,2-trisphosphonic acid hemihydrate
• Formula: C2 H10 O9.5 P3
• Calculated formula: C2 H10 O9.5 P3
• Title of publication: Ethane-1,1,2-trisphosphonic acid hemihydrate
• Authors of publication: Delain-Bioton, Lise; Lohier, Jean-François; Villemin, Didier; Sopková-de Oliveira Santos, Jana; Hix, Gary; Jaffrès, Paul-Alain
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o47 - o49
• a: 12.5239 ± 0.0003 Å
• b: 7.7987 ± 0.0002 Å
• c: 10.3585 ± 0.0003 Å
• α: 90°
• β: 109.523 ± 0.002°
• γ: 90°
• Cell volume: 953.55 ± 0.04 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes