Information card for entry 2018166

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-bis(2-chlorobenzyl)-<i>N</i>''-(2,6- difluorobenzoyl)phosphoric triamide
• Formula: C21 H18 Cl2 F2 N3 O2 P
• Calculated formula: C21 H18 Cl2 F2 N3 O2 P
• SMILES: Clc1c(CNP(=O)(NC(=O)c2c(F)cccc2F)NCc2c(Cl)cccc2)cccc1
• Title of publication: Different cyclic motifs in phosphoric triamides containing a C(O)NHP(O)(NH)~2~ skeleton and an <i>R</i>~2~^2^(10) graph set in three new compounds: a database analysis of hydrogen-bond strengths based on motifs
• Authors of publication: Pourayoubi, Mehrdad; Tarahhomi, Atekeh; Saneei, Anahid; Rheingold, Arnold L.; Golen, James A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o265 - o272
• a: 19.643 ± 0.003 Å
• b: 4.9874 ± 0.0006 Å
• c: 21.482 ± 0.003 Å
• α: 90°
• β: 102.056 ± 0.002°
• γ: 90°
• Cell volume: 2058.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes