Information card for entry 7215460

Structure parameters

• Formula: C16 H14 N4 S4
• Calculated formula: C16 H14 N4 S4
• SMILES: C1(=C(C)SC(=C2SC(=CS2)c2cnnn2Cc2ccccn2)S1)C
• Title of publication: Electroactive tetrathiafulvalene based pyridine-mono and -bis(1,2,3-triazoles) click ligands: synthesis, crystal structures and coordination chemistry
• Authors of publication: Biet, Thomas; Avarvari, Narcis
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 29
• Pages of publication: 6612
• a: 11.0637 ± 0.0009 Å
• b: 7.2056 ± 0.0006 Å
• c: 22.927 ± 0.002 Å
• α: 90°
• β: 101.564 ± 0.008°
• γ: 90°
• Cell volume: 1790.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1654
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No