Information card for entry 7010588

Structure parameters

• Formula: C48 H63.6 B2 Cl4 Mo2 N12 O5
• Calculated formula: C48 H54 B2 Cl4 Mo2 N12 O5
• Title of publication: Electronic and magnetic metal‒metal interactions in dinuclear oxomolybdenum(V) complexes across bis-phenolate bridging ligands with different spacers between the phenolate termini: ligand-centred vs. metal-centred redox activity
• Authors of publication: Bayly, Simon R.; Humphrey, Elizabeth R.; de Chair, Helena; Paredes, Cecilia G.; Bell, Zoe R.; Jeffery, John C.; McCleverty, Jon A.; Ward, Michael D.; Totti, Federico; Gatteschi, Dante; Courric, Stephane; Steele, Barry R.; Screttas, Constantinos G.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 9
• Pages of publication: 1401
• a: 33.059 ± 0.004 Å
• b: 19.737 ± 0.004 Å
• c: 18.568 ± 0.002 Å
• α: 90 ± 0.006°
• β: 98.07 ± 0.009°
• γ: 90 ± 0.009°
• Cell volume: 11995 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1357
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.2393
• Weighted residual factors for all reflections included in the refinement: 0.2765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No