Information card for entry 7045194

Structure parameters

• Formula: C72 H88 Br6 Cu6 N12 O2
• Calculated formula: C72 H88 Br6 Cu6 N12 O2
• SMILES: [Br]1[Cu]2([Br][Cu]34[N](Cc5[n]3cccc5)(c3c5oc6c([N]78CC[N]9(CC[N](CC7)(C(C)C)[Cu]89Br)C(C)C)cccc6c5ccc3)Cc3[n]4cccc3)[Br][Cu]12[Br][Cu]12[N](Cc3[n]2cccc3)(c2c3oc4c([N]56CC[N]7(CC[N](CC5)(C(C)C)[Cu]67Br)C(C)C)cccc4c3ccc2)Cc2[n]1cccc2
• Title of publication: Copper(i) complexes based on ligand systems with two different binding sites: synthesis, structures and reaction with O2.
• Authors of publication: Li, S. T.; Braun-Cula, B; Hoof, S.; Limberg, C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 2
• Pages of publication: 544 - 560
• a: 9.3339 ± 0.0004 Å
• b: 12.9707 ± 0.0006 Å
• c: 15.5982 ± 0.0007 Å
• α: 94.999 ± 0.004°
• β: 103.629 ± 0.004°
• γ: 91.613 ± 0.004°
• Cell volume: 1825.96 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0401
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No