Information card for entry 7027823

Structure parameters

• Formula: C69 H94 B2 Cl2 Mo2 N16 O6
• Calculated formula: C71 H64 B2 Cl2 Mo2 N16 O4
• Title of publication: Very weak electron‒electron exchange interactions in paramagnetic dinuclear tris(pyrazolyl)boratomolybdenum centres with extended bridging ligands: estimation of the exchange coupling constant J by simulation of second-order EPR spectra †
• Authors of publication: Shonfield, Peter K. A.; Behrendt, Andreas; Jeffery, John C.; Maher, John P.; McCleverty, Jon A.; Psillakis, Elefteria; Ward, Michael D.; Western, Colin
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 24
• Pages of publication: 4341
• a: 15.366 ± 0.003 Å
• b: 16.789 ± 0.003 Å
• c: 18.212 ± 0.004 Å
• α: 107.15 ± 0.03°
• β: 110.24 ± 0.03°
• γ: 104.79 ± 0.03°
• Cell volume: 3863 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1469
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections: 0.2499
• Weighted residual factors for significantly intense reflections: 0.1927
• Goodness-of-fit parameter for all reflections: 1.138
• Goodness-of-fit parameter for significantly intense reflections: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No