Information card for entry 7200824

Structure parameters

• Formula: C30 H32 N4 O2 S2
• Calculated formula: C30 H32 N4 O2 S2
• SMILES: C(=S)(Nc1ccccc1)OCC.n1ccc(cc1)/C=C/c1ccncc1.C(=S)(Nc1ccccc1)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: 8.0156 ± 0.0017 Å
• b: 9.341 ± 0.0017 Å
• c: 9.916 ± 0.003 Å
• α: 98.324 ± 0.007°
• β: 110.766 ± 0.005°
• γ: 91.31 ± 0.002°
• Cell volume: 684.7 ± 0.3 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: 0.046
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No