Information card for entry 2016529

Structure parameters

• Chemical name: 3,3,3',3'-tetraethyl-1,1'-(butane-1,4-diyldicarbonyl)bis(thiourea)
• Formula: C16 H30 N4 O2 S2
• Calculated formula: C16 H30 N4 O2 S2
• SMILES: CCN(C(=S)NC(=O)CCCCC(=O)NC(=S)N(CC)CC)CC
• Title of publication: Bipodal 1,1'-acyl-3,3,3',3'-tetraalkylbis(thiourea) ligands with flexible C~3~, C~4~ and C~6~ spacer groups
• Authors of publication: Stockmann, Susanne; Bruce, Jocelyn; Miller, Jorn; Koch, Klaus R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o166 - o170
• a: 4.8287 ± 0.0009 Å
• b: 6.3977 ± 0.0012 Å
• c: 15.661 ± 0.003 Å
• α: 85.532 ± 0.003°
• β: 86.985 ± 0.003°
• γ: 81.894 ± 0.003°
• Cell volume: 477.09 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes