Information card for entry 1572033

Structure parameters

• Formula: C35 H39 F3 N O3 P3 S
• Calculated formula: C35 H39 F3 N O3 P3 S
• SMILES: P1(P([NH+]=C(P1c1c(cc(cc1C)C)C)c1ccccc1)c1c(C)cc(cc1C)C)c1c(cc(cc1C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: 1,3-Dipolar cyclisation reactions of nitriles with sterically encumbered cyclic triphosphanes: synthesis and electronic structure of phosphorus-rich heterocycles with tunable colour.
• Authors of publication: Nascimento, Mitchell A.; LaPierre, Etienne A.; Patrick, Brian O.; Watson, Jade E. T.; Watanabe, Lara; Rawson, Jeremy; Hering-Junghans, Christian; Manners, Ian
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 30
• Pages of publication: 12006 - 12016
• a: 11.005 ± 0.002 Å
• b: 12.506 ± 0.002 Å
• c: 15.198 ± 0.003 Å
• α: 113.278 ± 0.006°
• β: 98.207 ± 0.007°
• γ: 93.456 ± 0.007°
• Cell volume: 1886 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No