Information card for entry 2019493

Structure parameters

• Chemical name: 3-[(Diphenylphosphinothioyl)oxy]-<i>N</i>-methylpropan-1-aminium diphenylphosphanylthioate
• Formula: C28 H31 N O2 P2 S2
• Calculated formula: C28 H31 N O2 P2 S2
• SMILES: c1(ccccc1)P([O-])(c1ccccc1)=S.c1(ccccc1)P(c1ccccc1)(OCCC[NH2+]C)=S
• Title of publication: 3-[(Diphenylphosphinothioyl)oxy]-<i>N</i>-methylpropan-1-aminium diphenylphosphanylthioate
• Authors of publication: Karaman, Merve; İrişli, Sevil; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 320 - 322
• a: 8.6999 ± 0.0004 Å
• b: 13.1458 ± 0.0006 Å
• c: 13.6405 ± 0.0005 Å
• α: 86.201 ± 0.003°
• β: 72.482 ± 0.003°
• γ: 74.886 ± 0.003°
• Cell volume: 1436.09 ± 0.11 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1074
• 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: Yes