Information card for entry 7051808

Structure parameters

• Common name: (BEDT-TTF)2[Cr(ox)2(2,2'-bipy)],CHCl2CH2Cl
• Formula: C36 H27 Cl3 Cr N2 O8 S16
• Calculated formula: C36 H27 Cl3 Cr N2 O8 S16
• SMILES: [Cr]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)[n]1ccccc1c1[n]3cccc1.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.ClCC(Cl)Cl
• Title of publication: Conducting mixed-valence salt of bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) with the paramagnetic heteroleptic anion [CrIII(oxalate)2(2,2′-bipyridine)]−
• Authors of publication: Madalan, Augustin M.; Canadell, Enric; Auban-Senzier, Pascale; Brânzea, Diana; Avarvari, Narcis; Andruh, Marius
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 2
• Pages of publication: 333
• a: 11.4268 ± 0.0006 Å
• b: 51.0126 ± 0.0019 Å
• c: 8.3365 ± 0.0005 Å
• α: 90°
• β: 91.829 ± 0.007°
• γ: 90°
• Cell volume: 4857 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No