Information card for entry 2244011

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>,<i>N</i>'-Tribenzylthiourea
• Formula: C22 H22 N2 S
• Calculated formula: C22 H22 N2 S
• SMILES: S=C(NCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
• 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: 11.2378 ± 0.0004 Å
• b: 14.7792 ± 0.0005 Å
• c: 11.3165 ± 0.0005 Å
• α: 90°
• β: 102.042 ± 0.003°
• γ: 90°
• Cell volume: 1838.15 ± 0.12 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes