Information card for entry 4113708

Structure parameters

• Formula: C99 H100 Cl4 Mo4 N12 O16
• Calculated formula: C99 H100 Cl4 Mo4 N12 O16
• SMILES: C1(C=C=CC2=[O][Mo]345[N](=CN(c6ccc(OC)cc6)[Mo]5(N(C=[N]3c3ccc(OC)cc3)c3ccc(OC)cc3)(N(C=[N]4c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c2ccc(cc2)OC)=[O][Mo]234[N](=CN(c5ccc(OC)cc5)[Mo]4(N(C=[N]2c2ccc(OC)cc2)c2ccc(cc2)OC)(N(C=[N]3c2ccc(OC)cc2)c2ccc(cc2)OC)O1)c1ccc(cc1)OC.C(CCl)Cl.C(CCl)Cl
• Title of publication: Polyunsaturated Dicarboxylate Tethers Connecting Dimolybdenum Redox and Chromophoric Centers: Syntheses, Structures, and Electrochemistry
• Authors of publication: F. Albert Cotton; James P. Donahue; Carlos A. Murillo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 5436 - 5450
• a: 36.948 ± 0.004 Å
• b: 51.99 ± 0.006 Å
• c: 10.2531 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19695 ± 4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for all reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.0631
• Goodness-of-fit parameter for all reflections: 1.056
• Goodness-of-fit parameter for significantly intense reflections: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No