Information card for entry 2235890

Structure parameters

• Chemical name: <i>N</i>-[Bis(morpholin-4-yl)phosphinoyl]-4-fluorobenzamide
• Formula: C15 H21 F N3 O4 P
• Calculated formula: C15 H21 F N3 O4 P
• SMILES: P(=O)(NC(=O)c1ccc(F)cc1)(N1CCOCC1)N1CCOCC1
• Title of publication: A second monoclinic polymorph of <i>N</i>-[bis(morpholin-4-yl)phosphinoyl]-4-fluorobenzamide with the <i>P</i>2~1~/<i>n</i> space group
• Authors of publication: Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Keikha, Mojtaba; Rheingold, Arnold L.; Golen, James A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2444
• a: 15.6093 ± 0.0006 Å
• b: 10.7114 ± 0.0004 Å
• c: 21.0045 ± 0.0009 Å
• α: 90°
• β: 106.896 ± 0.002°
• γ: 90°
• Cell volume: 3360.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes