Information card for entry 4505080

Structure parameters

• Formula: C66 H50 Mn Mo6 N2 O24 S40
• Calculated formula: C66 H50 Mn Mo6 N2 O24 S40
• SMILES: C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.O=[Mo]123(O[Mo]45(=O)(O[Mo]67([O]84CC4(C[O]92[Mn]2%10%118[O]8%12CC(C[O]6%11[Mo]6(=O)(O[Mo]%12(=O)(O[Mo]98(O3)(=O)=O)(=O)[O]26C4)(O7)=O)(C[O]15%10)CC)CC)(=O)=O)=O)=O.S1CCSC2=C1SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(S2)=C1SC2=C(SCCS2)S1.CC#N.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.N#CC.S1CCSC2=C1SC(=C1SC3=C(S1)SCCS3)S2
• Title of publication: Bis(ethylenedithio)tetrathiafulvalene Radical Salts with Anderson Type Heteropolymolybdates Containing Tris(alkoxo) Ligands
• Authors of publication: Liu, Cai-Ming; Huang, Yong-Hong; Zhang, De-Qing; Gao, Song; Jiang, Feng-Chi; Zhang, Jian-Ying; Zhu, Dao-Ben
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 1531
• a: 9.358 ± 0.002 Å
• b: 12.783 ± 0.003 Å
• c: 22.492 ± 0.004 Å
• α: 99.36 ± 0.03°
• β: 100.82 ± 0.03°
• γ: 101.07 ± 0.03°
• Cell volume: 2537.9 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.19
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 0.727
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No