Information card for entry 7054080

Structure parameters

• Formula: C25 H20 N4 O2 S6
• Calculated formula: C25 H20 N4 O2 S6
• SMILES: c1(cc(cc(c2ccccn2)n1)NC(=O)C1=CSC(=C2SC3=C(S2)SCCS3)S1)c1ccccn1.CO
• Title of publication: Terpyridine‒tetrathiafulvalene hybrid ligands and their electroactive metal complexes
• Authors of publication: Belhadj, Esmah; El-Ghayoury, Abdelkrim; Ripaud, Emilie; Zorina, Leokadiya; Allain, Magali; Batail, Patrick; Mazari, Miloud; Sallé, Marc
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 5
• Pages of publication: 1427
• a: 25.001 ± 0.002 Å
• b: 11.856 ± 0.001 Å
• c: 20.044 ± 0.001 Å
• α: 90°
• β: 117.164 ± 0.007°
• γ: 90°
• Cell volume: 5286 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.1375
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No