Information card for entry 2003086

Structure parameters

• Chemical name: 2,6,10-tri-tert-butyl-4,8,12-trioxa-4,8,12,12c-tetrahydro- dibenzo[cd,mn]pyrenium hexafluorophosphate acetonitrile
• Formula: C33 H36 F6 N O3 P
• Calculated formula: C33 H36.009 F6 N O3 P
• Title of publication: The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions
• Authors of publication: Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal
• Journal of publication: Acta Crystallographica, Section B: Structural Science
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 410 - 423
• a: 12.085 ± 0.002 Å
• b: 11.347 ± 0.002 Å
• c: 22.93 ± 0.005 Å
• α: 90°
• β: 102.87 ± 0.03°
• γ: 90°
• Cell volume: 3065.4 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No