Information card for entry 7036955

Structure parameters

• Formula: C22 H21 Cl N O5 P S2
• Calculated formula: C22 H21 Cl N O5 P S2
• SMILES: Cl(=O)(=O)(=O)[O-].Sc1c([P@+]2(c3ccccc3)c3ccccc3S[C@@]2(NC(=O)C)C)cccc1.Cl(=O)(=O)(=O)[O-].Sc1c([P@@+]2(c3ccccc3)c3ccccc3S[C@]2(NC(=O)C)C)cccc1
• Title of publication: Thioiminium and thiaphospholanium derived from acetonitrile via nickel(ii)-(2-mercaptophenyl)phosphine complexation.
• Authors of publication: Chang, Hao-Ching; Hsu, Yu-Chen; Chen, Chia-Hui; Kuo, Ting-Shen; Lee, Way-Zen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 48
• Pages of publication: 20808 - 20811
• a: 8.6493 ± 0.0003 Å
• b: 10.7076 ± 0.0004 Å
• c: 13.9856 ± 0.0006 Å
• α: 109.381 ± 0.002°
• β: 90.385 ± 0.002°
• γ: 105.756 ± 0.002°
• Cell volume: 1169.24 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0998
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No