Information card for entry 1562327

Structure parameters

• Common name: Phosphoric acid-acetonitrile
• Chemical name: Phosphoric acid-acetonitrile
• Formula: C2 H6 N O4 P
• Calculated formula: C2 H6 N O4 P
• SMILES: P(=O)(O)(O)O.N#CC
• Title of publication: Solid-state actinide acid phosphites from phosphorous acid melts
• Authors of publication: Oh, George N.; Burns, Peter C.
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2014
• Journal volume: 215
• Pages of publication: 50 - 56
• a: 8.0754 ± 0.0007 Å
• b: 9.5524 ± 0.0008 Å
• c: 8.5213 ± 0.0007 Å
• α: 90°
• β: 117.969 ± 0.0009°
• γ: 90°
• Cell volume: 580.55 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0239
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No