Information card for entry 4308047

Structure parameters

• Formula: C68 H84 B2 Cl2 Cr2 N8 O6
• Calculated formula: C68 H84 B2 Cl2 Cr2 N8 O6
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1C[N]23CC[NH2][Cr]43([NH2]1)([NH2]CC2)Oc1c(c2c(c(c1O4)Cl)O[Cr]134([NH2]CC[N]4(CC[NH2]1)CC[NH2]3)O2)Cl.CO.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CO
• Title of publication: Spin Exchange Effects on the Physicochemical Properties of Tetraoxolene-Bridged Bimetallic Complexes
• Authors of publication: Dong Guo; James K. McCusker
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3257 - 3274
• a: 13.6357 ± 0.0013 Å
• b: 9.6821 ± 0.0009 Å
• c: 24.999 ± 0.002 Å
• α: 90°
• β: 96.219 ± 0.003°
• γ: 90°
• Cell volume: 3281 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1598
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No