Information card for entry 4321483

Structure parameters

• Formula: C24 H18 Br2 Cu N2 O4
• Calculated formula: C24 H18 Br2 Cu N2 O4
• SMILES: Brc1ccc(C2=[O][Cu]3(O2)([n]2ccccc2)([n]2ccccc2)OC(=[O]3)c2ccc(Br)cc2)cc1
• Title of publication: Copper(II) Benzoate Nitroxide Dimers and Chains: Structure and Magnetic Studies
• Authors of publication: Rico E. Del Sesto; Atta M. Arif; Joel S. Miller
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 4894 - 4902
• a: 5.9662 ± 0.0002 Å
• b: 8.186 ± 0.0003 Å
• c: 12.8681 ± 0.0005 Å
• α: 94.12 ± 0.0019°
• β: 99.512 ± 0.002°
• γ: 99.944 ± 0.002°
• Cell volume: 607.25 ± 0.04 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2413
• Weighted residual factors for all reflections included in the refinement: 0.2461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No