Information card for entry 4348439

Structure parameters

• Formula: C19 H20 F3 N4 O3 P S
• Calculated formula: C19 H20 F3 N4 O3 P S
• SMILES: P(=C1N(c2c(N1C)cccc2)C)c1n(c2c([n+]1C)cccc2)C.O=S(=O)([O-])C(F)(F)F
• Title of publication: Convenient Preparation and Detailed Analysis of a Series of NHC-Stabilized Phosphorus(I) Dyes and Their Derivatives.
• Authors of publication: Macdonald, Charles L. B.; Binder, Justin F.; Swidan, Ala'aeddeen; Nguyen, Jennifer H.; Kosnik, Stephanie C.; Ellis, Bobby D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 14
• Pages of publication: 7152 - 7166
• a: 15.5193 ± 0.0003 Å
• b: 15.7336 ± 0.0003 Å
• c: 17.1506 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4187.74 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No