Information card for entry 7045197

Structure parameters

• Formula: C72 H88 Cu6 I6 N12 O2
• Calculated formula: C72 H88 Cu6 I6 N12 O2
• SMILES: I[Cu]12[N]3(C(C)C)CC[N]1(c1c4oc5c([N]67Cc8[n](cccc8)[Cu]7([I][Cu]78[I][Cu]8([I]7)[I][Cu]79[N](Cc8[n]7cccc8)(c7c8oc%10c([N]%11%12CC[N]%13(CC[N](CC%11)(C(C)C)[Cu]%12%13I)C(C)C)cccc%10c8ccc7)Cc7[n]9cccc7)[n]7c(C6)cccc7)cccc5c4ccc1)CC[N]2(CC3)C(C)C
• 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: 9.4577 ± 0.0011 Å
• b: 13.245 ± 0.0016 Å
• c: 16.0086 ± 0.0019 Å
• α: 95.888 ± 0.004°
• β: 103.463 ± 0.005°
• γ: 91.098 ± 0.005°
• Cell volume: 1938 ± 0.4 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: 0.0249
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No