Information card for entry 7013351

Structure parameters

• Common name: C!60$$.!Pt(OEP)$.!2(C!6$H!6$)
• Formula: C108 H56 N4 Pt
• Calculated formula: C108 H56 N4 Pt
• SMILES: [Pt]123n4c5=Cc6[n]2c(=Cc2n1c(c(c2CC)CC)C=c1[n]3c(C=c4c(c5CC)CC)c(c1CC)CC)c(c6CC)CC.c12c3c4c5c6c7c8c9c%10c%11c%12c9c9c%13c%14c(c(c%15c1c1c%16c3c3c%17c%18c%19c%20c(c%21c%10c(c(c43)c%18%21)c58)c%11c3c%20c4c5c8c(c%16c%17c%195)c1c1c%15c%14c5c1c8c4c1c3c%12c%13c51)c26)c79.c1ccccc1.c1ccccc1
• 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: 14.1778 ± 0.0019 Å
• b: 14.443 ± 0.0014 Å
• c: 17.1813 ± 0.0017 Å
• α: 87.679 ± 0.007°
• β: 75.728 ± 0.006°
• γ: 75.512 ± 0.006°
• Cell volume: 3300.4 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No