Information card for entry 2229786

Structure parameters

• Common name: <i>N</i>-(diethylaminothiocarbonyl)-<i>N</i>'-phenylbenzamidine
• Chemical name: 3,3-diethyl-1-[phenyl(phenylamino)methylidene]thiourea
• Formula: C18 H21 N3 S
• Calculated formula: C18 H21 N3 S
• SMILES: CCN(C(=S)/N=C(c1ccccc1)/Nc1ccccc1)CC
• Title of publication: A second monoclinic polymorph of <i>N</i>-(diethylaminothiocarbonyl)-<i>N</i>'-phenylbenzamidine
• Authors of publication: Schröder, Bernd; Gomes, Ligia R.; Santos, Luís M. N. B. F.; Brandão, Paula; Low, John Nicolson
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o962 - o963
• a: 21.2894 ± 0.0008 Å
• b: 18.8015 ± 0.0007 Å
• c: 27.1792 ± 0.001 Å
• α: 90°
• β: 128.584 ± 0.002°
• γ: 90°
• Cell volume: 8504.1 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1157
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes