Information card for entry 2016327

Structure parameters

• Chemical name: (±)-<i>N,N'</i>-diethyl (1,2-diphenylethane-1,2-diyl)bis(2-thiooxamate)
• Formula: C22 H24 N2 O4 S2
• Calculated formula: C22 H24 N2 O4 S2
• SMILES: S=C(N[C@H]([C@@H](NC(=S)C(=O)OCC)c1ccccc1)c1ccccc1)C(=O)OCC.S=C(N[C@@H]([C@H](NC(=S)C(=O)OCC)c1ccccc1)c1ccccc1)C(=O)OCC
• Title of publication: Supramolecular structures of bis-thionooxalamic acid esters derived from (±)-cyclohexane-1,2-diamine and (±)-1,2-diphenylethylenediamine
• Authors of publication: Piotrkowska, Barbara; Połoński, Tadeusz; Gdaniec, Maria
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o693 - o696
• a: 9.2414 ± 0.0004 Å
• b: 21.7781 ± 0.001 Å
• c: 11.4322 ± 0.0006 Å
• α: 90°
• β: 100.273 ± 0.004°
• γ: 90°
• Cell volume: 2263.96 ± 0.19 ų
• Cell temperature: 110 ± 0.2 K
• Ambient diffraction temperature: 110 ± 0.2 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: 0.0439
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes