Information card for entry 7106173

Structure parameters

• Formula: C61 H45 Cu3 N6 O7
• Calculated formula: C61 H45 Cu3 N6 O7
• SMILES: [Cu]1234[O]5[Cu]67([O](C(c8c(c9cc(cc(c9)c9ccccc9C([O]19)(c1[n]%10cccc1)c1[n]2cccc1)c1ccccc1C5(c1[n]3cccc1)c1[n]6cccc1)cccc8)(c1[n]7cccc1)c1[n]2cccc1)[Cu]92%10[O]=C(O4)C)OC(=O)C
• Title of publication: Trinuclear first row transition metal complexes of a hexapyridyl, trialkoxy 1,3,5-triarylbenzene ligand
• Authors of publication: Emily Y. Tsui; Jacob S. Kanady; Michael W.Day; Theodor Agapie
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 4189
• a: 18.9118 ± 0.0005 Å
• b: 19.0501 ± 0.0005 Å
• c: 36.0732 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12996.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 2.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No