Information card for entry 4114183

Structure parameters

• Common name: (EDT-TTF-(CONH2))2 (Mo6Cl14)
• Formula: C20 H16 Cl14 Mo6 N4 O4 S12
• Calculated formula: C20 H16 Cl14 Mo6 N4 O4 S12
• SMILES: C(=O)(C1=C(C(=O)N)SC(S1)=C1SC2=C(S1)SCCS2)N.Cl[Mo]1234567[Cl]8[Mo]9%10%11%12%134([Cl]1[Mo]14%14%156%12([Cl]6[Mo]%12%16%17%11%14([Cl]%11[Mo]%145%156%16([Cl]2[Mo]78%13%17%11%14([Cl]%10%12)Cl)([Cl]34)Cl)([Cl]91)Cl)Cl)Cl.C(=O)(C1=C(C(=O)N)SC(=C2SC3=C(S2)SCCS3)S1)N
• Title of publication: Singular Crystalline β'-Layered Topologies Directed by Ribbons of Self-Complementary Amide...Amide Ring Motifs in [EDT-TTF-(CONH2)2]2X (X = HSO4-, ClO4-, ReO4-, AsF6-): Coupled Activation of Ribbon Curvature, Electron Interactions, and Magnetic Susceptibility
• Authors of publication: Stéphane A. Baudron; Narcis Avarvari; Patrick Batail; Claude Coulon; Rodolphe Clérac; Enric Canadell; Pascale Auban-Senzier
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 11583 - 11590
• a: 8.9713 ± 0.001 Å
• b: 12.4561 ± 0.0014 Å
• c: 12.7006 ± 0.0015 Å
• α: 114.258 ± 0.013°
• β: 105.477 ± 0.014°
• γ: 92.126 ± 0.014°
• Cell volume: 1229.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0484
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No