Information card for entry 4519183

Structure parameters

• Chemical name: 4-((3-benzoylthioureido)methyl)cyclohexanecarboxylic acid
• Formula: C16 H20 N2 O3 S
• Calculated formula: C16 H20 N2 O3 S
• Title of publication: Single-Crystal Investigation, Hirshfeld Surface Analysis, and DFT Study of Third-Order NLO Properties of Unsymmetrical Acyl Thiourea Derivatives.
• Authors of publication: Ashfaq, Muhammad; Tahir, Muhammad Nawaz; Muhammad, Shabbir; Munawar, Khurram Shahzad; Ali, Akbar; Bogdanov, Georgii; Alarfaji, Saleh S.
• Journal of publication: ACS omega
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 46
• Pages of publication: 31211 - 31225
• a: 5.9027 ± 0.0009 Å
• b: 10.2604 ± 0.0016 Å
• c: 14.288 ± 0.003 Å
• α: 108.124 ± 0.01°
• β: 97.581 ± 0.01°
• γ: 97.514 ± 0.007°
• Cell volume: 801.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1111
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No