Information card for entry 2004413

Structure parameters

• Chemical name: 1,3-dibenzylthiourea.
• Formula: C15 H16 N2 S
• Calculated formula: C15 H16 N2 S
• SMILES: S=C(NCc1ccccc1)NCc1ccccc1
• Title of publication: 1,3-Dibenzylthiourea and 1,3-Dicyclohexylthiourea
• Authors of publication: Ramnathan, A.; Sivakumar, K.; Subramanian, K.; Meerarani, D.; Ramadas, K.; Fun, H.-K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 139 - 142
• a: 10.888 ± 0.001 Å
• b: 9.381 ± 0.001 Å
• c: 26.597 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2716.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections: 0.114
• Weighted residual factors for significantly intense reflections: 0.1064
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for significantly intense reflections: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No