Information card for entry 2244013

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-Di-<i>n</i>-butyl-<i>N</i>'-phenylthiourea
• Formula: C15 H24 N2 S
• Calculated formula: C15 H24 N2 S
• SMILES: S=C(Nc1ccccc1)N(CCCC)CCCC
• 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: 25.5231 ± 0.0003 Å
• b: 25.5231 ± 0.0003 Å
• c: 12.6225 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7121.03 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes