Information card for entry 4350575

Structure parameters

• Common name: [Mo2(DAniF)2]2Br4, 2CH2Cl2
• Formula: C62 H64 Br4 Cl4 Mo4 N8 O8
• Calculated formula: C62 H64 Br4 Cl4 Mo4 N8 O8
• SMILES: N1(C=[N](c2ccc(OC)cc2)[Mo]234[Mo]51([Br][Mo]16([Br]5)[N](=CN(c5ccc(OC)cc5)[Mo]6(N(C=[N]1c1ccc(OC)cc1)c1ccc(OC)cc1)([Br]3)[Br]4)c1ccc(OC)cc1)N(c1ccc(OC)cc1)C=[N]2c1ccc(OC)cc1)c1ccc(OC)cc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Strong electronic communication by direct metal-metal interaction in molecules with halide-bridged dimolybdenum pairs.
• Authors of publication: Cotton, F. Albert; Liu, Chun Y.; Murillo, Carlos A.; Zhao, Qinliang
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 23
• Pages of publication: 9493 - 9501
• a: 11.8343 ± 0.0019 Å
• b: 12.405 ± 0.002 Å
• c: 23.934 ± 0.004 Å
• α: 90°
• β: 98.568 ± 0.003°
• γ: 90°
• Cell volume: 3474.4 ± 1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1111
• 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