Information card for entry 2229925

Structure parameters

• Chemical name: <i>N</i>-[Bis(dimethylamino)methylidene]- 2-[(triphenylmethyl)sulfanyl]ethanaminium hexafluorophosphate
• Formula: C26 H32 F6 N3 P S
• Calculated formula: C26 H32 F6 N3 P S
• SMILES: S(CCNC(=[N+](C)C)N(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: <i>N</i>-[Bis(dimethylamino)methylidene]-2-[(triphenylmethyl)sulfanyl]ethanaminium hexafluorophosphate
• Authors of publication: Neuba, Adam; Flörke, Ulrich; Henkel, Gerald
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1238 - o1239
• a: 9.0111 ± 0.0014 Å
• b: 9.1376 ± 0.0015 Å
• c: 17.564 ± 0.003 Å
• α: 96.532 ± 0.003°
• β: 100.225 ± 0.004°
• γ: 108.053 ± 0.003°
• Cell volume: 1331 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0727
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes