Information card for entry 4338943

Structure parameters

• Common name: [Mo2(DAniF)2]2(OH)4,(C4H8O)2
• Formula: C136 H160 Mo8 N16 O28
• Calculated formula: C136 H160 Mo8 N16 O28
• SMILES: N1(c2ccc(OC)cc2)[Mo]2345[N](=CN(c6ccc(OC)cc6)[Mo]672([N](=C1)c1ccc(OC)cc1)[Mo]12([N](=CN(c8ccc(OC)cc8)[Mo]32(N(C=[N]1c1ccc(OC)cc1)c1ccc(OC)cc1)([OH]4)[OH]5)c1ccc(OC)cc1)([OH]6)[OH]7)c1ccc(OC)cc1.N1(c2ccc(OC)cc2)[Mo]2345[OH][Mo]675([OH]2)[N](=CN(c2ccc(OC)cc2)[Mo]257(N(C=[N]6c6ccc(OC)cc6)c6ccc(OC)cc6)[Mo]4([N](=C1)c1ccc(OC)cc1)(N(C=[N]3c1ccc(OC)cc1)c1ccc(OC)cc1)([OH]2)[OH]5)c1ccc(OC)cc1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1
• Title of publication: Enhancement in electronic communication upon replacement of Mo-O by Mo-S bonds in tetranuclear clusters of the type [Mo2]2(mu-E-E)2 (E = O or S).
• Authors of publication: Cotton, F. Albert; Li, Zhong; Liu, Chun Y.; Murillo, Carlos A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 22
• Pages of publication: 9294 - 9302
• a: 12.74 ± 0.004 Å
• b: 12.859 ± 0.004 Å
• c: 20.917 ± 0.006 Å
• α: 94.484 ± 0.005°
• β: 91.957 ± 0.006°
• γ: 95.536 ± 0.005°
• Cell volume: 3397.3 ± 1.8 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No