Information card for entry 7006655

Structure parameters

• Common name: 2,2-bis(DMT-TTF-CONH-5-Py), 2DMF
• Formula: C34 H36 N6 O4 S12
• Calculated formula: C34 H36 N6 O4 S12
• SMILES: C1(=CSC(=C2SC(=C(S2)SC)SC)S1)C(=O)Nc1ccc(nc1)c1ncc(NC(=O)C2=CSC(=C3SC(=C(S3)SC)SC)S2)cc1.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: Copper(I/II) complexes of a bis(tetrathiafulvalene)-2,2'-bipyridine: synthesis, characterization, magnetic and electrochemical properties.
• Authors of publication: Devic, Thomas; Rondeau, David; Sahin, Yücel; Levillain, Eric; Clérac, Rodolphe; Batail, Patrick; Avarvari, Narcis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 10
• Pages of publication: 1331 - 1337
• a: 13.792 ± 0.004 Å
• b: 10.21 ± 0.006 Å
• c: 16.418 ± 0.005 Å
• α: 90°
• β: 109.45 ± 0.03°
• γ: 90°
• Cell volume: 2180 ± 1.6 ų
• Cell temperature: 200 ± 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: 0.1186
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No