Information card for entry 2216047

Structure parameters

• Chemical name: N-Benzylpropan-2-aminium (benzylisopropylamido)(2,2,2-trifluoroacetamido)phosphate
• Formula: C22 H31 F3 N3 O3 P
• Calculated formula: C22 H31 F3 N3 O3 P
• SMILES: P(=O)(NC(=O)C(F)(F)F)(N(C(C)C)Cc1ccccc1)[O-].[NH2+](C(C)C)Cc1ccccc1
• Title of publication: <i>N</i>-Benzylpropan-2-aminium (benzylisopropylamido)(2,2,2-trifluoroacetamido)phosphate
• Authors of publication: Mohammad Yazdanbakhsh; Fahimeh Sabbaghi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4318 - o4318
• a: 9.6147 ± 0.0018 Å
• b: 10.027 ± 0.002 Å
• c: 13.503 ± 0.003 Å
• α: 68.355 ± 0.004°
• β: 75.939 ± 0.004°
• γ: 88.494 ± 0.004°
• Cell volume: 1170.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.145
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes