Information card for entry 4345782

Structure parameters

• Formula: C12 H19 Cl F3 N2 O3 P S
• Calculated formula: C12 H19 Cl F3 N2 O3 P S
• 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: 12.8025 ± 0.0004 Å
• b: 13.5213 ± 0.0004 Å
• c: 16.1587 ± 0.0006 Å
• α: 81.31 ± 0.002°
• β: 85.249 ± 0.003°
• γ: 73.965 ± 0.002°
• Cell volume: 2655 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1599
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1872
• Weighted residual factors for all reflections included in the refinement: 0.2293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No