Information card for entry 2016528

Structure parameters

• Chemical name: 3,3,3',3'-Tetraethyl-1,1'-(propane-1,3-diyldicarbonyl)bis(thiourea)
• Formula: C15 H28 N4 O2 S2
• Calculated formula: C15 H28 N4 O2 S2
• SMILES: S=C(NC(=O)CCCC(=O)NC(=S)N(CC)CC)N(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: 7.1475 ± 0.0018 Å
• b: 27.999 ± 0.007 Å
• c: 9.387 ± 0.002 Å
• α: 90°
• β: 93.026 ± 0.005°
• γ: 90°
• Cell volume: 1875.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes