Information card for entry 7117035

Structure parameters

• Formula: C10 H12 F3 N4 O3 P S
• Calculated formula: C10 H12 F3 N4 O3 P S
• SMILES: P1=C2N(C=CN2Cn2cc[n+](c12)C)C.O=S(=O)([O-])C(F)(F)F
• Title of publication: Remarkably stable chelating bis-N-heterocyclic carbene adducts of phosphorus(I) cations
• Authors of publication: Justin F. Binder; Ala'aeddeen Swidan; Martin Tang; Jennifer H. Nguyen; Charles L. B. Macdonald
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 7741
• a: 8.2477 ± 0.0003 Å
• b: 8.4833 ± 0.0003 Å
• c: 10.7821 ± 0.0004 Å
• α: 97.866 ± 0.001°
• β: 104.396 ± 0.001°
• γ: 93.252 ± 0.001°
• Cell volume: 720.59 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0815
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No