Information card for entry 7013356

Structure parameters

• Common name: 2{Cu(OEP)}.TCNQ
• Formula: C84 H92 Cu2 N12
• Calculated formula: C84 H92 Cu2 N12
• SMILES: c12=Cc3n4c(C=c5[n]6c(C=c7c(c(c8=Cc(c(c1CC)CC)[n]2[Cu]46n78)CC)CC)c(c5CC)CC)c(c3CC)CC.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N.c12=Cc3[n]4c(=Cc5n6c(C=c7c(c(c8C=c(c(c1CC)CC)n2[Cu]46[n]78)CC)CC)c(c5CC)CC)c(c3CC)CC
• Title of publication: Interactions of metalloporphyrins as donors with the electron acceptors C60, tetracyanoquinomethane (TCNQ) and trinitrofluorenylidenemalonitrile
• Authors of publication: Marilyn M. Olmstead; Ana de Bettencourt-Dias; Hon Man Lee; David Pham; Alan L. Balch
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 16
• Pages of publication: 3227 - 3232
• a: 11.343 ± 0.002 Å
• b: 14.142 ± 0.004 Å
• c: 21.723 ± 0.009 Å
• α: 90°
• β: 91.02 ± 0.02°
• γ: 90°
• Cell volume: 3484.1 ± 1.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No