Information card for entry 7110292

Structure parameters

• Formula: C16 H10 N2 S2
• Calculated formula: C16 H10 N2 S2
• Title of publication: Azines possessing strong push?pull donors/acceptorsElectronic supplementary information (ESI) available: characterisation data, CIF files, atomic coordinates, bond length correlations, and details of the SHG studies. See http://www.rsc.org/suppdata/cc/b4/b404129a/
• Authors of publication: Choytun, Dharinee D.; Langlois, Lisa D.; Johansson, Thomas P.; Macdonald, Charles L. B.; Leach, Gary W.; Weinberg, Noham; Clyburne, Jason A. C.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 16
• Pages of publication: 1842 - 1843
• a: 8.6383 ± 0.0004 Å
• b: 10.1038 ± 0.0005 Å
• c: 15.5131 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1353.98 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No