Information card for entry 7202876

Structure parameters

• Formula: C42 H35 Cl6.5 Mo3 N S39
• Calculated formula: C42 H32 Cl6.5 Mo3 N S39
• SMILES: [Mo]123456([Mo]789%10([Mo]%11%121([S]27)([S]3[S]4%11)([S]9[S]%10%12)(Cl)Cl)([S]5[S]68)(Cl)Cl)(Cl)Cl.[Cl-].S1C(SC2=C1SCCS2)=C1SC2=C(S1)SCCS2.S1C(SC2=C1SCCS2)=C1SC2=C(S1)SCCS2.S1C(SC2=C1SCCS2)=C1SC2=C(S1)SCCS2.S1C(SC2=C1SCCS2)=C1SC2=C(S1)SCCS2.CC#N
• 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: 11.8603 ± 0.0009 Å
• b: 17.3577 ± 0.0013 Å
• c: 20.8821 ± 0.0015 Å
• α: 69.39 ± 0.002°
• β: 88.139 ± 0.002°
• γ: 73.734 ± 0.002°
• Cell volume: 3852.3 ± 0.5 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: 0.1759
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No