Information card for entry 2012640

Structure parameters

• Common name: (BETS)Fe(tdas)~2~
• Chemical name: bis[4,5-ethylenedithio-2-(4,5-ethylenedithio-1,3-diselenacyclopent-4-en-2- ylidene)-1,3-diselenacyclopent-4-enium] bis(μ-1,2,5-thiadiazole-3,4-dithiolato-κ^3^S^4^,S^5^:S^4^)- bis[(1,2,5-thiadiazole-3,4-dithiolato-κ^2^S^4^,S^5^)iron(III)]
• Formula: C28 H16 Fe2 N8 S20 Se8
• Calculated formula: C28 H16 Fe2 N8 S20 Se8
• SMILES: C1([Se]C2=C(SCCS2)[Se]1)=C1[Se]C2=C([Se]1)SCCS2.c12S[Fe]34(Sc5c(nsn5)S3)[S](c1nsn2)[Fe]12(Sc3c(nsn3)[S]41)Sc1c(nsn1)S2.C1([Se]C2=C(SCCS2)[Se]1)=C1[Se]C2=C(SCCS2)[Se]1
• Title of publication: (BETS)~2~[Fe(tdas)~2~]~2~: a new metal in the molecular conductor family
• Authors of publication: Pilia, Luca; Faulmann, Christophe; Malfant, Isabelle; Collière, Vincent; Mercuri, Maria Laura; Deplano, Paola; Cassoux, Patrick
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: m240 - m242
• a: 8.5466 ± 0.0012 Å
• b: 12.1018 ± 0.0016 Å
• c: 12.9993 ± 0.0016 Å
• α: 109.293 ± 0.014°
• β: 99.966 ± 0.016°
• γ: 95.14 ± 0.01°
• Cell volume: 1234.2 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes