Information card for entry 2016326

Structure parameters

• Chemical name: trans-(±)-Diethyl N,N'-(1,2-cyclohexane-1,2-diyl)bis(2-thiooxamate)
• Formula: C14 H22 N2 O4 S2
• Calculated formula: C14 H22 N2 O4 S2
• SMILES: S=C(N[C@@H]1[C@@H](NC(=S)C(=O)OCC)CCCC1)C(=O)OCC.S=C(N[C@H]1[C@H](NC(=S)C(=O)OCC)CCCC1)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: 9.6438 ± 0.001 Å
• b: 9.6656 ± 0.0011 Å
• c: 10.3316 ± 0.0011 Å
• α: 85.068 ± 0.009°
• β: 63.887 ± 0.01°
• γ: 77.155 ± 0.009°
• Cell volume: 843.02 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0319
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes