Information card for entry 7200825

Structure parameters

• Formula: C28 H28 N6 O6 S2
• Calculated formula: C28 H28 N6 O6 S2
• SMILES: C(=S)(Nc1ccc(cc1)N(=O)=O)OCC.n1ccc(cc1)c1ccncc1.C(=S)(Nc1ccc(cc1)N(=O)=O)OCC
• Title of publication: Co-crystallization experiments of thiocarbamides with bipyridine-type molecules
• Authors of publication: Ellis, Carol A.; Miller, Michael A.; Spencer, James; Zukerman-Schpector, Julio; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1352
• a: 9.727 ± 0.007 Å
• b: 14.64 ± 0.009 Å
• c: 10.112 ± 0.007 Å
• α: 90°
• β: 100.83 ± 0.02°
• γ: 90°
• Cell volume: 1414.3 ± 1.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.113
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.214
• Weighted residual factors for all reflections included in the refinement: 0.225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No