Information card for entry 7013353

Structure parameters

• Common name: TCNQ$.!H2OEP
• Formula: C48 H50 N8
• Calculated formula: C48 H50 N8
• 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: 7.0582 ± 0.0007 Å
• b: 25.645 ± 0.002 Å
• c: 11.0904 ± 0.001 Å
• α: 90°
• β: 93.752 ± 0.004°
• γ: 90°
• Cell volume: 2003.1 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• 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: 0.0728
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No