Information card for entry 2015538

Structure parameters

• Common name: thiourea:dimethyl oxalate (2:1)
• Chemical name: thiourea:dimethyl oxalate (2:1)
• Formula: C6 H14 N4 O4 S2
• Calculated formula: C6 H14 N4 O4 S2
• SMILES: NC(=S)N.NC(=S)N.COC(=O)C(=O)OC
• Title of publication: Host–guest interaction in a thiourea–dimethyl oxalate (2/1) complex at 300 and 100K
• Authors of publication: R. Chitra; Pascal Roussel; R. R. Choudhury
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o547 - o549
• a: 6.03 ± 0.001 Å
• b: 7.511 ± 0.002 Å
• c: 8.414 ± 0.002 Å
• α: 65.613 ± 0.004°
• β: 70.475 ± 0.003°
• γ: 66.168 ± 0.003°
• Cell volume: 311.01 ± 0.12 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: 0.0486
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No