Information card for entry 7104177

Structure parameters

• Common name: Benzo-1,3,2H-Diazaphospholenium Trifluormethane sulfonate
• Formula: C7 H6 F3 N2 O3 P S
• Calculated formula: C7 H6 F3 N2 O3 P S
• SMILES: P1=[NH+]c2c(N1)cccc2.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Benzo-1,3,2-diazaphospholide and benzo-1,3,2-diazaphospholium: an isoelectronic aromatic anion-cation pair.
• Authors of publication: Schmid, Dirk; Loscher, Sebastian; Gudat, Dietrich; Bubrin, Denis; Hartenbach, Ingo; Schleid, Thomas; Benko, Zoltán; Nyulászi, László
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 830 - 832
• a: 9.9377 ± 0.0007 Å
• b: 11.2028 ± 0.0008 Å
• c: 11.6347 ± 0.0008 Å
• α: 114.374 ± 0.004°
• β: 112.907 ± 0.004°
• γ: 92.534 ± 0.004°
• Cell volume: 1053.91 ± 0.13 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.1397
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No