Information card for entry 2019685

Structure parameters

• Chemical name: N-(2,6-difluorobenzoyl)-N',N''-bis(4-methylpiperidin-1-yl)phosphoric triamide
• Formula: C19 H28 F2 N3 O2 P
• Calculated formula: C19 H28 F2 N3 O2 P
• SMILES: P(=O)(NC(=O)c1c(F)cccc1F)(N1CCC(CC1)C)N1CCC(CC1)C
• Title of publication: Three new phosphoric triamides with a [C(O)NH]P(O)[N(C)(C)]~2~ skeleton: a database analysis of C—N—C and P—N—C bond angles
• Authors of publication: Pourayoubi, Mehrdad; Tarahhomi, Atekeh; Rheingold, Arnold L.; Golen, James A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 998 - 1002
• a: 9.6501 ± 0.0012 Å
• b: 10.058 ± 0.0013 Å
• c: 10.9947 ± 0.0015 Å
• α: 75.392 ± 0.003°
• β: 77.744 ± 0.004°
• γ: 88.084 ± 0.004°
• Cell volume: 1008.9 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes