Information card for entry 1551593

Structure parameters

• Formula: C18 H21 Cl3 N3 O2.202 P
• Calculated formula: C18 H21 Cl3 N3 O2.2025 P
• Title of publication: Synthesis, Spectroscopic Study and Crystal Structure of a New Single-Enantiomer C(O)NHP(O)-based Phosphoric Triamide, CCl₃C(O)NHP(O)[(R)-(+)-NHCH(CH₃)(C₆H₅)]₂·0.25H₂O
• Authors of publication: ARIANI, Maral; POURAYOUBI, Mehrdad; DUŠEK, Michal; VAHDANI ALVIRI, Banafsheh; EIGNER, Václav; DAMODARAN, Krishnan
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2017
• Journal volume: 33
• Journal issue: 0
• Pages of publication: 17
• a: 9.6898 ± 0.0002 Å
• b: 10.4576 ± 0.0003 Å
• c: 21.0199 ± 0.0003 Å
• α: 83.6336 ± 0.0017°
• β: 89.3963 ± 0.0015°
• γ: 73.819 ± 0.002°
• Cell volume: 2032.53 ± 0.08 ų
• Cell temperature: 119.98 ± 0.1 K
• Ambient diffraction temperature: 119.98 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for significantly intense reflections: 2.02
• Goodness-of-fit parameter for all reflections included in the refinement: 1.9
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No