Information card for entry 2016530

Structure parameters

• Chemical name: 3,3,3',3'-tetrabutyl-1,1'-(hexane-1,6‒diyldicarbonyl)bis(thiourea),
• Formula: C26 H50 N4 O2 S2
• Calculated formula: C26 H50 N4 O2 S2
• SMILES: S=C(NC(=O)CCCCCCC(=O)NC(=S)N(CCCC)CCCC)N(CCCC)CCCC
• 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: 9.3206 ± 0.0015 Å
• b: 10.6717 ± 0.0017 Å
• c: 15.537 ± 0.002 Å
• α: 105.164 ± 0.003°
• β: 97.767 ± 0.003°
• γ: 92.111 ± 0.003°
• Cell volume: 1473.7 ± 0.4 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: 0.0873
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes