Information card for entry 4345780

Structure parameters

• Formula: C18 H37 F3 N O3 P3 S
• Calculated formula: C18 H37 F3 N O3 P3 S
• SMILES: [P+]1(P(P(C\1=N/C(C)C)C(C)(C)C)C(C)(C)C)(C)C(C)(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Influence of Ring Strain and Bond Polarization on the Ring Expansion of Phosphorus Homocycles.
• Authors of publication: Chitnis, Saurabh S.; Musgrave, Rebecca A.; Sparkes, Hazel A.; Pridmore, Natalie E.; Annibale, Vincent T.; Manners, Ian
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 4522 - 4538
• a: 11.953 ± 0.0008 Å
• b: 17.3078 ± 0.0012 Å
• c: 12.4903 ± 0.0008 Å
• α: 90°
• β: 94.3686 ± 0.0012°
• γ: 90°
• Cell volume: 2576.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No