Information card for entry 7055171

Structure parameters

• Formula: C7 H7 Cl N2 S
• Calculated formula: C7 H7 Cl N2 S
• SMILES: Clc1cccc(c1)[NH3+].[S-]C#N
• 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: 15.742 ± 0.004 Å
• b: 7.7102 ± 0.0009 Å
• c: 7.0694 ± 0.0012 Å
• α: 90°
• β: 99.36 ± 0.02°
• γ: 90°
• Cell volume: 846.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1194
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.2191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No