Information card for entry 7101647

Structure parameters

• Formula: C72 H54 Co3 N4 O12 S8
• Calculated formula: C72 H54 Co3 N4 O12 S8
• SMILES: C1(c2ccccc2)=[O][Co]234(OC(c5ccccc5)=[O][Co]([n]5ccc(cc5)/C=C/C5=CSC(S5)=C5SC=CS5)(O1)[O]=C(O2)c1ccccc1)[O]=C(c1ccccc1)O[Co]([n]1ccc(cc1)/C=C/C1=CSC(S1)=C1SC=CS1)([O]=C(c1ccccc1)O3)[O]=C(O4)c1ccccc1.N#CC.N#CC
• Title of publication: First trinuclear paramagnetic transition metal complexes with redox active ligands derived from TTF: Co2M(PhCOO)6(TTF-CH=CH-py)2.2CH3CN, M = CoII, MnII.
• Authors of publication: Gavrilenko, Konstantin S; Gal, Yann Le; Cador, Olivier; Golhen, Stéphane; Ouahab, Lahcène
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 3
• Pages of publication: 280 - 282
• a: 10.7106 ± 0.0005 Å
• b: 11.7808 ± 0.0007 Å
• c: 15.0518 ± 0.0011 Å
• α: 94.946 ± 0.002°
• β: 105.939 ± 0.002°
• γ: 90.94 ± 0.004°
• Cell volume: 1817.82 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No