Information card for entry 1558786

Structure parameters

• Chemical name: tris(2-cyanoethyl)(fluoromethyl)phosphonium iodide
• Formula: C10 H14 F I N3 P
• Calculated formula: C10 H14 F I N3 P
• SMILES: [I-].[P+](CCC#N)(CCC#N)(CCC#N)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: 8.7566 ± 0.0002 Å
• b: 9.3257 ± 0.0003 Å
• c: 17.2049 ± 0.0005 Å
• α: 90°
• β: 100.741 ± 0.002°
• γ: 90°
• Cell volume: 1380.36 ± 0.07 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No