Information card for entry 7055170

Structure parameters

• Formula: C19 H16 Cl N2 O3 P S
• Calculated formula: C19 H16 Cl N2 O3 P S
• Title of publication: Detailed studies of the interaction of 3-chloroaniline with O,O′-diphenylphosphorylisothiocyanate
• Authors of publication: Babashkina, Maria G.; Robeyns, Koen; Filinchuk, Yaroslav; Safin, Damir A.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 2
• Pages of publication: 1230
• a: 17.7272 ± 0.0003 Å
• b: 10.9714 ± 0.0002 Å
• c: 10.2468 ± 0.0002 Å
• α: 90°
• β: 97.6257 ± 0.0019°
• γ: 90°
• Cell volume: 1975.3 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No