Information card for entry 2006805

Structure parameters

• Chemical name: diperylenium(1+) bis[1,4-dihydro-2,3-quinoxalinedithionato(2)S,S^'^]cuprate(III)
• Formula: C56 H32 Cu N4 S4
• Calculated formula: C56 H32 Cu N4 S4
• SMILES: [Cu]12(Sc3nc4ccccc4nc3S2)Sc2c(S1)nc1c(n2)cccc1.c12c3cccc1cccc2c1cccc2cccc3c12.c12c3cccc1cccc2c1cccc2cccc3c12
• Title of publication: A New Perylene Salt: Diperylenium(1+) Bis[quinoxaline-2,3-dithiolato(2 ‒)-<i>S</i>,<i>S</i>']cuprate(III)
• Authors of publication: Santos, Isabel C.; Ayllon, José A.; Henriques, Rui T.; Almeida, Manuel; Alcácer, Luís; Duarte, M. Teresa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1768 - 1770
• a: 11.1451 ± 0.0012 Å
• b: 12.5674 ± 0.0008 Å
• c: 15.5207 ± 0.0012 Å
• α: 95.374 ± 0.008°
• β: 105.384 ± 0.008°
• γ: 92.095 ± 0.009°
• Cell volume: 2082.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2108
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections: 0.147
• Weighted residual factors for significantly intense reflections: 0.0861
• Goodness-of-fit parameter for all reflections: 1.128
• Goodness-of-fit parameter for significantly intense reflections: 1.095
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No