Information card for entry 4505081

Structure parameters

• Formula: C70 H64 Cl4 Mn Mo6 N2 O24 S48
• Calculated formula: C70 H64 Cl4 Mn Mo6 N2 O24 S48
• SMILES: C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.O1[Mo]23(=O)(O[Mo]45(=O)(=O)O[Mo]67(=O)([O]85[Mn]59%10%11[O]%12%13CC(N)(C8)C[O]3%10[Mo]31([O]19CC(N)(C[O]245)C[O]6%11[Mo]%12(O7)(=O)(=O)O[Mo]%131(=O)(=O)O3)(=O)=O)=O)=O.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.C12=C(SC(S1)=C1SC3=C(SCCS3)S1)SCCS2.C(Cl)Cl.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C(Cl)Cl
• 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: 9.0712 ± 0.0018 Å
• b: 15.977 ± 0.003 Å
• c: 21.698 ± 0.004 Å
• α: 70.01 ± 0.03°
• β: 84.35 ± 0.03°
• γ: 88.29 ± 0.03°
• Cell volume: 2940.9 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2251
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.2056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No