Information card for entry 2244012

Structure parameters

• Chemical name: <i>N</i>-methyl-<i>N</i>,<i>N</i>'-Diphenylthiourea
• Formula: C14 H14 N2 S
• Calculated formula: C14 H14 N2 S
• SMILES: S=C(Nc1ccccc1)N(C)c1ccccc1
• Title of publication: Crystal structures of three <i>N</i>,<i>N</i>,<i>N</i>'-trisubstituted thioureas for reactivity-controlled nanocrystal synthesis
• Authors of publication: Dhaene, Evert; Van Driessche, Isabel; De Buysser, Klaartje; Van Hecke, Kristof
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 9.8379 ± 0.0006 Å
• b: 10.8014 ± 0.0006 Å
• c: 13.2328 ± 0.0006 Å
• α: 65.913 ± 0.005°
• β: 87.752 ± 0.004°
• γ: 84.059 ± 0.005°
• Cell volume: 1276.82 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes