Information card for entry 7052907

Structure parameters

• Chemical name: Tetrakis(μ-(R)-2-amino-butan-1-olato-κN,O:O)-dibromido-tricopper(II)
• Formula: C16 H40 Br2 Cu3 N4 O4
• Calculated formula: C16 H40 Br2 Cu3 N4 O4
• SMILES: [Cu]123([O](C[C@H]([NH2]1)CC)[Cu]1([O](C[C@H]([NH2]4)CC)[Cu]45(Br)[O]1C[C@H]([NH2]5)CC)[O]2C[C@H]([NH2]3)CC)Br
• 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: 9.0782 ± 0.0018 Å
• b: 11.603 ± 0.002 Å
• c: 12.489 ± 0.003 Å
• α: 102.76 ± 0.03°
• β: 100.94 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 1258.5 ± 0.5 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1358
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.2423
• Weighted residual factors for all reflections included in the refinement: 0.273
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No