Information card for entry 7013352

Structure parameters

• Common name: TCNQ$.!Cu(OEP)
• Formula: C48 H48 Cu N8
• Calculated formula: C48 H48 Cu N8
• SMILES: c12=Cc3c(c(c4C=c5c(c(c6[n]5[Cu]5([n]2c(c(c1CC)CC)C=c1c(c(c(=C6)n51)CC)CC)n34)CC)CC)CC)CC.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N
• 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: 7.0673 ± 0.0006 Å
• b: 25.567 ± 0.002 Å
• c: 11.0938 ± 0.0009 Å
• α: 90°
• β: 94.018 ± 0.004°
• γ: 90°
• Cell volume: 1999.6 ± 0.3 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No