Information card for entry 2239545

Structure parameters

• Common name: 3DBNS
• Chemical name: <i>N</i>,<i>N</i>'-(Propane-1,3-diyl)dibenzothioamide
• Formula: C17 H18 N2 S2
• Calculated formula: C17 H18 N2 S2
• SMILES: S=C(c1ccccc1)NCCCNC(=S)c1ccccc1
• Title of publication: <i>N</i>,<i>N</i>'-(Propane-1,3-diyl)dibenzothioamide
• Authors of publication: Nagasawa, Masayuki; Sasanuma, Yuji; Masu, Hyuma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o639
• a: 8.36521 ± 0.00009 Å
• b: 14.13395 ± 0.00014 Å
• c: 26.9223 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3183.12 ± 0.06 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 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: 0.0327
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes