Information card for entry 7200822

Structure parameters

• Formula: C28 H28 N4 O2 S2
• Calculated formula: C28 H28 N4 O2 S2
• SMILES: c1nccc(c1)/C=C/c1ccncc1.S=C(Nc1ccccc1)OC.C(=S)(Nc1ccccc1)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: 7.9582 ± 0.0015 Å
• b: 9.2167 ± 0.0015 Å
• c: 9.6845 ± 0.0019 Å
• α: 73.672 ± 0.009°
• β: 81.868 ± 0.011°
• γ: 70.65 ± 0.009°
• Cell volume: 642.3 ± 0.2 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: 0.05
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No