Information card for entry 7052908

Structure parameters

• Common name: Bis(bis(mu-(R)-2-amino-butan-1-olato-kappaN,O:O)-dibromido- dicopper(ii))-(bis((R)-2-amino-butan-1-ol-kappaN,O)-dibromido- copper(ii))-(((R)-2-amino-butan-1-ol-kappaN,O)-dibromido-methanol- copper(ii))
• Chemical name: Bis[bis(μ-(R)-2-amino-butan-1-olato-κN,O:O)-dibromido-dicopper(II)]- [bis((R)-2-amino-butan-1-ol-κN,O)-dibromido-copper(II)]- [((R)-2-amino-butan-1-ol-κN,O)-dibromido-methanol-copper(II)]
• Formula: C29 H77 Br8 Cu6 N7 O8
• Calculated formula: C29 H77 Br8 Cu6 N7 O8
• SMILES: [Cu]12([O](C[C@@H](CC)[NH2]1)[Cu]1(Br)[O]2C[C@@H](CC)[NH2]1)Br.Br[Cu]12(Br)([OH]C[C@@H](CC)[NH2]1)[OH]C[C@@H](CC)[NH2]2.[Cu]12([O](C[C@@H](CC)[NH2]1)[Cu]1(Br)[O]2C[C@@H](CC)[NH2]1)Br.[Cu]1(Br)(Br)([OH]C[C@@H](CC)[NH2]1)[OH]C
• Title of publication: Hydrophobic-exterior layer structures and magnetic properties of trinuclear copper complexes with chiral amino alcoholate ligands
• Authors of publication: Maclaren, Jana K.; Sanchiz, Joaquín; Gili, Pedro; Janiak, Christoph
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 8
• Pages of publication: 1596
• a: 10.27 ± 0.0017 Å
• b: 12.8186 ± 0.0016 Å
• c: 20.588 ± 0.003 Å
• α: 90°
• β: 93.281 ± 0.008°
• γ: 90°
• Cell volume: 2705.9 ± 0.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No