Information card for entry 7202873

Structure parameters

• Formula: C26 H16 Mo3 N6 S32
• Calculated formula: C26 H16 Mo3 N6 S32
• SMILES: [Mo]1234567([Mo]89%10%11%12([Mo]%13%14%151([S]28)([S]5[S]6%13)([S]%10[S]%11%14)Sc1nsnc1S%15)([S]3[S]49)Sc1nsnc1S%12)Sc1nsnc1S7.S1C(SC2=C1SCCS2)=C1SC2=C(S1)SCCS2.S1C(SC2=C1SCCS2)=C1SC2=C(S1)SCCS2
• Title of publication: Structural diversity in charge transfer salts based on Mo3S7 and Mo3S4Se3 clusters complexes and bis(ethylenedithio)tetrathiafulvalene (ET)
• Authors of publication: Alberola, Antonio; Llusar, Rosa; Triguero, Sonia; Vicent, Cristian; Sokolov, Maxim N.; Gómez-García, Carlos
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2007
• Journal volume: 17
• Journal issue: 32
• Pages of publication: 3440
• a: 14.4374 ± 0.0006 Å
• b: 21.6924 ± 0.0009 Å
• c: 17.2853 ± 0.0007 Å
• α: 90°
• β: 103.744 ± 0.001°
• γ: 90°
• Cell volume: 5258.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0469
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No