Information card for entry 1558784

Structure parameters

• Chemical name: Tris(diethylamino)fluoromethylphosphonium iodide
• Formula: C13 H32 F I N3 P
• Calculated formula: C13 H32 F I N3 P
• SMILES: [I-].[P+](N(CC)CC)(N(CC)CC)(N(CC)CC)CF
• Title of publication: Synthesis, structural and toxicological investigations of quarternary phosphonium salts containing the P-bonded bioisosteric CH2F moiety
• Authors of publication: Reichel, Marco; Unger, Cornelia; Dubovnik, Sviatlana; Roidl, Andreas; Kornath, Andreas; Karaghiosoff, Konstantin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 33
• Pages of publication: 14306 - 14315
• a: 10.0648 ± 0.0003 Å
• b: 10.1439 ± 0.0005 Å
• c: 18.6453 ± 0.0008 Å
• α: 93.292 ± 0.004°
• β: 92.58 ± 0.003°
• γ: 90.104 ± 0.003°
• Cell volume: 1898.53 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No