Information card for entry 2012510

Structure parameters

• Chemical name: [(4RS,5RS)-1,3-bis(trifluoromethanesulfonyl)perhydro-1,3,2-benzodiaza- phosphol-2-yl]diethylamine
• Formula: C12 H20 F6 N3 O4 P S2
• Calculated formula: C12 H20 F6 N3 O4 P S2
• SMILES: S(=O)(=O)(N1P(N(S(=O)(=O)C(F)(F)F)[C@H]2[C@H]1CCCC2)N(CC)CC)C(F)(F)F.S(=O)(=O)(N1P(N(S(=O)(=O)C(F)(F)F)[C@@H]2[C@@H]1CCCC2)N(CC)CC)C(F)(F)F
• Title of publication: New electron-deficient chiral phosphines: (4<i>R</i>,5<i>R</i>)-1,3-bis(trifluoromethanesulfonyl)perhydro-1,3,2-benzodiazaphosphol-2-yl] substituted amines
• Authors of publication: Konya, Denés; Philouze, Christian; Gimbert, Yves; Greene, Andrew E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o108 - o111
• a: 8.657 ± 0.002 Å
• b: 10.352 ± 0.002 Å
• c: 12.859 ± 0.003 Å
• α: 104.81 ± 0.01°
• β: 93.08 ± 0.02°
• γ: 111.21 ± 0.02°
• Cell volume: 1024.9 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.044
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections: 1.953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No