Information card for entry 4305574

Structure parameters

• Formula: C78 H70 Cl Co Cu2 N16 O12
• Calculated formula: C78 H70 Co Cu2 N16 O12
• SMILES: [C@]12([C@H]3c4ccc5c(cccc5)[n]4[Cu]456([n]7c([C@@H]([C@@](C[N]6(C1)Cc1cccc[n]51)(C2(O)O)C(=O)OC)[N]34C)ccc1c7cccc1)[N]#C[Co](C#[N][Cu]123[n]4c([C@@H]5[C@@]6(C[N]1(C[C@]([C@H](c1ccc7c(cccc7)n1)[N]35C)(C6(O)O)C(=O)OC)Cc1cccc[n]21)C(=O)OC)ccc1c4cccc1)(C#N)(C#N)(C#N)C#N)C(=O)OC
• Title of publication: Trinuclear {M1}CN{M2}2 Complexes (M1= CrIII, FeIII, CoIII; M2= CuII, NiII, MnII). Are Single Molecule Magnets Predictable?
• Authors of publication: Mihail Atanasov; Christoph Busche; Peter Comba; Fadi El Hallak; Bodo Martin; Gopalan Rajaraman; Joris van Slageren; Hubert Wadepohl
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8112 - 8125
• a: 14.3024 ± 0.0015 Å
• b: 15.4946 ± 0.0017 Å
• c: 19.933 ± 0.002 Å
• α: 95.388 ± 0.002°
• β: 97.084 ± 0.002°
• γ: 106.062 ± 0.002°
• Cell volume: 4174.4 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No