Information card for entry 7238891

Structure parameters

• Formula: C8 H3 Cl N4 S4
• Calculated formula: C8 H3 Cl N4 S4
• Title of publication: Tetrathiafulvalene-s-tetrazine: versatile platform for donor‒acceptor systems and multifunctional ligands
• Authors of publication: Pop, Flavia; Ding, Jie; Daku, Latévi Max Lawson; Hauser, Andreas; Avarvari, Narcis
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 3218
• a: 7.4751 ± 0.0011 Å
• b: 22.522 ± 0.002 Å
• c: 7.5169 ± 0.0009 Å
• α: 90 ± 0.011°
• β: 109.736 ± 0.009°
• γ: 90 ± 0.012°
• Cell volume: 1191.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1116
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No