Information card for entry 1572029

Structure parameters

• Formula: C54 H77 F3 N O4 P3 S
• Calculated formula: C54 H77 F3 N O4 P3 S
• 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: 13.7735 ± 0.0012 Å
• b: 14.331 ± 0.0012 Å
• c: 16.4614 ± 0.0014 Å
• α: 67.221 ± 0.002°
• β: 80.664 ± 0.003°
• γ: 64.226 ± 0.002°
• Cell volume: 2697.7 ± 0.4 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: 0.0972
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No