Information card for entry 4338946

Structure parameters

• Common name: [Mo2(DAniF)2]2(C6H4S2)2,(CH2Cl2)
• Formula: C74 H72 Cl4 Mo4 N8 O8 S4
• Calculated formula: C74 H72 Cl4 Mo4 N8 O8 S4
• SMILES: c12ccccc1[S]1[Mo]345[N](=CN(c6ccc(OC)cc6)[Mo]65(N(C=[N]3c3ccc(OC)cc3)c3ccc(OC)cc3)[S]2[Mo]235[N](=CN(c7ccc(OC)cc7)[Mo]15(N(C=[N]2c1ccc(OC)cc1)c1ccc(OC)cc1)[S]4c1ccccc1[S]63)c1ccc(OC)cc1)c1ccc(OC)cc1.C(Cl)Cl.C(Cl)Cl
• 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: 10.365 ± 0.004 Å
• b: 15.036 ± 0.005 Å
• c: 15.21 ± 0.005 Å
• α: 118.909 ± 0.006°
• β: 94.175 ± 0.006°
• γ: 103.173 ± 0.006°
• Cell volume: 1973.4 ± 1.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.1449
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No