Information card for entry 7025879

Structure parameters

• Chemical name: 4,4',4''-phosphoryltris(methylene)tris(1-ethylpiperazine)
• Formula: C21 H45 N6 O P
• Calculated formula: C21 H45 N6 O P
• SMILES: P(=O)(CN1CCN(CC)CC1)(CN1CCN(CC1)CC)CN1CCN(CC1)CC
• 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: 20.591 ± 0.003 Å
• b: 20.591 ± 0.003 Å
• c: 10.134 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3721.1 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No