Information card for entry 7200823

Structure parameters

• Formula: C28 H26 N6 O6 S2
• Calculated formula: C28 H26 N6 O6 S2
• SMILES: C(=S)(Nc1ccc(cc1)N(=O)=O)OC.c1nccc(c1)/C=C/c1ccncc1.C(=S)(Nc1ccc(cc1)N(=O)=O)OC
• 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: 7.378 ± 0.008 Å
• b: 7.956 ± 0.01 Å
• c: 12.339 ± 0.015 Å
• α: 101.02 ± 0.05°
• β: 95.14 ± 0.03°
• γ: 99.78 ± 0.03°
• Cell volume: 695 ± 1.4 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.081
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No