Information card for entry 7211495

Structure parameters

• Formula: C41 H41 Cl2 Cu2 N9 O13 S4
• Calculated formula: C41 H41 Cl2 Cu2 N9 O13 S4
• SMILES: C1(=CSC(=C2SC=CS2)S1)/C=C/c1cc[n](cc1)[Cu]123[N](c4cccc(c4)[N]4=C(C(C)=[N](O)[Cu]54([N](c4cc(ccc4)[N]1=C(C(C)=[N]3O)C)=C(C(C)=N5=O)C)[OH2])C)=C(C(C)=N2=O)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: A new approach towards ferromagnetic conducting materials based on TTF-containing polynuclear complexes
• Authors of publication: Kolotilov, Sergey V.; Cador, Olivier; Pointillart, Fabrice; Golhen, Stéphane; Le Gal, Yann; Gavrilenko, Konstantin S.; Ouahab, Lahcène
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2010
• Journal volume: 20
• Journal issue: 42
• Pages of publication: 9505
• a: 11.316 ± 0.001 Å
• b: 22.212 ± 0.001 Å
• c: 23.497 ± 0.001 Å
• α: 90°
• β: 97.312 ± 0.001°
• γ: 90°
• Cell volume: 5858 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No