Information card for entry 4519182

Structure parameters

• Chemical name: methyl 2-(3-benzoylthioureido)benzoate
• Formula: C16 H14 N2 O3 S
• Calculated formula: C16 H14 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: 8.219 ± 0.0011 Å
• b: 10.4446 ± 0.0011 Å
• c: 35.069 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3010.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No