Information card for entry 1558787

Structure parameters

• Formula: C37 H30.57 F I O1.28 P2
• Calculated formula: C37 H30.568 F I O1.284 P2
• 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: 11.3894 ± 0.0004 Å
• b: 13.0313 ± 0.0006 Å
• c: 13.4302 ± 0.0004 Å
• α: 64.227 ± 0.004°
• β: 66.641 ± 0.003°
• γ: 68.195 ± 0.004°
• Cell volume: 1599.41 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0555
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No