Information card for entry 8101800

Structure parameters

• Chemical name: tert-butylammonium trifluoroacetyl-N-(tert-butylamino)dioxophosphate acetronitrile solvate hydrate (1 : 0.333 : 0.333)
• Formula: C10.67 H24.67 F3 N3.33 O3.33 P
• Calculated formula: C10.6667 H24.6667 F3 N3.33333 O3.33333 P
• Title of publication: Crystal structure of tert-butylammonium trifluoroacetyl-N-(tert-butylamino) dioxophosphate acetonitrile solvate hydrate (1:0.333:0.333), (C~4~H~9~NH~3~) [(F~3~C~2~ONH)(C~4~H~9~NH)PO~2~)] · 0.333CH~3~CN · 0.333H~2~O
• Authors of publication: K. Gholivand; M. Pourayoubi; Z. Shariatinia; S. Molani
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 387 - 389
• a: 10.523 ± 0.003 Å
• b: 16.082 ± 0.005 Å
• c: 17.382 ± 0.005 Å
• α: 65.12 ± 0.005°
• β: 86.867 ± 0.005°
• γ: 78.073 ± 0.005°
• Cell volume: 2609.2 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1156
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No