Information card for entry 2105471

Structure parameters

• Formula: C13 H20 F2 N3 O3 P
• Calculated formula: C13 H20 F2 N3 O3 P
• SMILES: P1(=O)(NC(=O)c2c(F)cccc2F)NCC(CN1)(C)C.OC
• Title of publication: Hirshfeld surface analysis of new phosphoramidates
• Authors of publication: Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Golen, James A.; Zargaran, Poorya; Elahi, Behrouz; Rheingold, Arnold L.; Leyva Ramírez, Marco A.; Mancilla Percino, Teresa
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 260 - 270
• a: 8.7127 ± 0.0004 Å
• b: 10.9675 ± 0.0008 Å
• c: 16.8649 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1611.55 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No