Information card for entry 1508306

Structure parameters

• Formula: C12 H15 B Cl F4 N S2
• Calculated formula: C12 H15 B Cl F4 N S2
• SMILES: CC[N+](=C1SC(S1)c1ccc(Cl)cc1)CC.[B](F)(F)(F)[F-]
• Title of publication: Investigation of the reaction of dithiocarbamic Acid salts with aromatic aldehydes.
• Authors of publication: Ziyaei Halimehjani, Azim; Hajiloo Shayegan, Mojtaba; Hashemi, Mohammad Mahmoodi; Notash, Behrooz
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 3838 - 3841
• a: 7.9705 ± 0.0016 Å
• b: 15.394 ± 0.003 Å
• c: 12.527 ± 0.003 Å
• α: 90°
• β: 94.37 ± 0.03°
• γ: 90°
• Cell volume: 1532.6 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No