Information card for entry 8102166

Structure parameters

• Chemical name: N-trifluoroacetyl-N',N"-bis(N-cyclohexylmethyl)phosphoric triamide, CF3C(O)N(H)P(O)[N(CH3)(C6H11)]2
• Formula: C16 H29 F3 N3 O2 P
• Calculated formula: C16 H29 F3 N3 O2 P
• SMILES: P(=O)(NC(=O)C(F)(F)F)(N(C)C1CCCCC1)N(C)C1CCCCC1
• Title of publication: Crystal structure of N-trifluoroacetyl-N',N"-bis(N-cyclohexylmethyl) phosphoric triamide, CF~3~C(O)N(H)P(O)[N(CH~3~)(C~6~H~11~)]~2~
• Authors of publication: Yazdanbakhsh, Mohammad; Sabbaghi, Fahimeh; Boese, Roland
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 3
• Pages of publication: 331 - 332
• a: 8.4051 ± 0.0004 Å
• b: 10.9557 ± 0.0005 Å
• c: 12.4462 ± 0.0009 Å
• α: 106.37 ± 0.003°
• β: 103.077 ± 0.003°
• γ: 109.306 ± 0.002°
• Cell volume: 971.07 ± 0.1 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No