Information card for entry 2021095

Structure parameters

• Chemical name: <i>N</i>-(2,6-Difluorobenzoyl)-<i>N</i>',<i>N</i>''-bis[(<i>R</i>)-(+)-α-methylbenzyl]phosphoric triamide
• Formula: C23 H24 F2 N3 O2 P
• Calculated formula: C23 H24 F2 N3 O2 P
• SMILES: P(=O)(NC(=O)c1c(F)cccc1F)(N[C@H](C)c1ccccc1)N[C@H](C)c1ccccc1
• Title of publication: Chiral one-dimensional hydrogen-bonded architectures constructed from single-enantiomer phosphoric triamides
• Authors of publication: Eghbali Toularoud, Mahsa; Pourayoubi, Mehrdad; Dušek, Michal; Eigner, Václav; Damodaran, Krishnan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 608 - 617
• a: 9.7524 ± 0.0002 Å
• b: 10.6117 ± 0.0002 Å
• c: 11.251 ± 0.0002 Å
• α: 77.3381 ± 0.0015°
• β: 75.6221 ± 0.0016°
• γ: 87.7313 ± 0.0016°
• Cell volume: 1100.33 ± 0.04 ų
• Cell temperature: 95 ± 0.1 K
• Ambient diffraction temperature: 95 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: 0.0404
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes