Information card for entry 7025881

Structure parameters

• Chemical name: 4,4',4''-phosphorothioyltris(methylene)trimorpholine
• Formula: C15 H30 N3 O3 P S
• Calculated formula: C15 H30 N3 O3 P S
• SMILES: S=P(CN1CCOCC1)(CN1CCOCC1)CN1CCOCC1
• Title of publication: Chalcogenides of the aminomethylphosphines derived from 1-methylpiperazine, 1-ethylpiperazine and morpholine: NMR, DFT and structural studies for determination of electronic and steric properties of the phosphines.
• Authors of publication: Starosta, Radosław; Bazanów, Barbara; Barszczewski, Wojciech
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 32
• Pages of publication: 7547 - 7555
• a: 6.117 ± 0.003 Å
• b: 19.103 ± 0.002 Å
• c: 15.751 ± 0.004 Å
• α: 90°
• β: 91.22 ± 0.03°
• γ: 90°
• Cell volume: 1840.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No