Information card for entry 2105439

Structure parameters

• Formula: C7 H13 F3 N3 O2 P
• Calculated formula: C7 H13 F3 N3 O2 P
• SMILES: C1C(CNP(=O)(N1)NC(=O)C(F)(F)F)(C)C
• Title of publication: Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database
• Authors of publication: Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: 184 - 194
• a: 11.3416 ± 0.0003 Å
• b: 9.0552 ± 0.0003 Å
• c: 11.803 ± 0.0004 Å
• α: 90°
• β: 109.413 ± 0.002°
• γ: 90°
• Cell volume: 1143.26 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No