Information card for entry 7215461

Structure parameters

• Formula: C27 H23 N7 S8
• Calculated formula: C27 H23 N7 S8
• SMILES: C1(SC(=C(S1)C)C)=C1SC=C(c2cnnn2Cc2nc(Cn3c(C4=CSC(=C5SC(=C(C)S5)C)S4)cnn3)ccc2)S1
• 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: 11.278 ± 0.0012 Å
• b: 31.812 ± 0.003 Å
• c: 8.79 ± 0.004 Å
• α: 90°
• β: 98.853 ± 0.014°
• γ: 90°
• Cell volume: 3116.1 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1353
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No