Information card for entry 4110483

Structure parameters

• Formula: C98 H96 Cl4 F6 Mo4 N12 O16 P
• Calculated formula: C98 H96 Cl4 F6 Mo4 N12 O16 P
• SMILES: [Mo]1234[Mo](Oc5c(O1)cc1O[Mo]678[Mo](Oc1c5)(N(C=[N]6c1ccc(OC)cc1)c1ccc(OC)cc1)(N(C=[N]7c1ccc(OC)cc1)c1ccc(OC)cc1)N(C=[N]8c1ccc(OC)cc1)c1ccc(OC)cc1)(N(C=[N]2c1ccc(OC)cc1)c1ccc(OC)cc1)(N(C=[N]3c1ccc(OC)cc1)c1ccc(OC)cc1)N(C=[N]4c1ccc(OC)cc1)c1ccc(OC)cc1.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl
• Title of publication: Uniquely Strong Electronic Communication between [Mo2] Units Linked by Dioxolene Dianions
• Authors of publication: F. Albert Cotton; Carlos A. Murillo; Dino Villagrán; Rongmin Yu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 3281 - 3290
• a: 15.892 ± 0.002 Å
• b: 17.715 ± 0.002 Å
• c: 20.794 ± 0.003 Å
• α: 76.494 ± 0.003°
• β: 67.595 ± 0.002°
• γ: 72.588 ± 0.002°
• Cell volume: 5116.6 ± 1.1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.1257
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No