Information card for entry 2104967

Structure parameters

• Formula: C15 H24 N3 O3 P
• Calculated formula: C15 H24 N3 O3 P
• SMILES: P(=O)(Nc1ccc(cc1)C)(N1CCOCC1)N1CCOCC1
• Title of publication: Solid-state and gas-phase structures of two conformers of <i>N</i>-(4-methylphenyl)-<i>N</i>',<i>N</i>''-bis(morpholinyl) phosphoric triamide; insights from X-ray crystallography and DFT calculations
• Authors of publication: Gholivand, Khodayar; Mahzouni, Hamid Reza
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: 238 - 243
• a: 9.517 ± 0.003 Å
• b: 10.723 ± 0.003 Å
• c: 32.993 ± 0.008 Å
• α: 90°
• β: 96.029 ± 0.006°
• γ: 90°
• Cell volume: 3348.3 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.1087
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes