Information card for entry 1572028

Structure parameters

• Formula: C44 H57 F3 N O3 P3 S
• Calculated formula: C44 H57 F3 N O3 P3 S
• SMILES: C1(c2ccccc2)=[NH+]P(c2c(cccc2C(C)C)C(C)C)P(c2c(cccc2C(C)C)C(C)C)P1c1c(cccc1C(C)C)C(C)C.C(F)(F)(F)S(=O)(=O)[O-]
• 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: 10.8554 ± 0.001 Å
• b: 11.7203 ± 0.0011 Å
• c: 18.4078 ± 0.0016 Å
• α: 106.573 ± 0.002°
• β: 104.787 ± 0.002°
• γ: 94.53 ± 0.003°
• Cell volume: 2141.1 ± 0.3 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: 0.0823
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No