Information card for entry 1572035

Structure parameters

• Formula: C53 H75 F3 N O3 P3 S
• Calculated formula: C53 H75 F3 N O3 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: 13.2057 ± 0.0006 Å
• b: 14.4979 ± 0.0007 Å
• c: 16.1649 ± 0.0008 Å
• α: 65.068 ± 0.001°
• β: 79.103 ± 0.001°
• γ: 64.993 ± 0.001°
• Cell volume: 2543.1 ± 0.2 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: 0.0613
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No