Information card for entry 7114077

Structure parameters

• Formula: C79 H62 Cu2 Gd N18 O9
• Calculated formula: C79 H61 Cu2 Gd N18 O9
• SMILES: [Gd]123456([O]7[Cu]89[N](CCC[N]8=Cc8cccc(c8[O]19)[O]2C)=Cc1c7c([O]3C)ccc1)([O]1[Cu]23([N](CCC[N]3=Cc3c1c([O]4C)ccc3)=Cc1cccc([O]6C)c1[O]52)[N]#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N)[N]#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N.OC.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N.N#CC.N#CC
• Title of publication: The first coordination compound containing three different types of spin carriers: 2p‒3d‒4f (TCNQ˙‒, Cu2+ and Gd3+)
• Authors of publication: Madalan, Augustin M.; Roesky, Herbert W.; Andruh, Marius; Noltemeyer, Mathias; Stanica, Nicolae
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 15
• Pages of publication: 1638
• a: 12.884 ± 0.003 Å
• b: 17.663 ± 0.004 Å
• c: 18.225 ± 0.004 Å
• α: 111.46 ± 0.03°
• β: 99.24 ± 0.03°
• γ: 104.03 ± 0.03°
• Cell volume: 3599.3 ± 1.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0809
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1837
• Weighted residual factors for all reflections included in the refinement: 0.2002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No