Information card for entry 7131154

Structure parameters

• Chemical name: 4,4'-(3,6-Dioxo-2,3,5,6-tetrahydropyrrolo[3,4-c]pyrrole-1,4-diyl)bis(1- hexylpyridin-1-ium)
• Formula: C28 H40 F12 N4 O4 P2
• Calculated formula: C28 H40 F12 N4 O4 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].C1(=O)NC(=C2C1=C(NC2=O)c1cc[n+](cc1)CCCCCC)c1cc[n+](cc1)CCCCCC.[P](F)(F)(F)(F)(F)[F-].O.O
• Title of publication: Highly electron deficient diketopyrrolopyrroles.
• Authors of publication: Humphreys, Joshua; Malagreca, Ferdinando; Hume, Paul A.; Davies, E. Stephen; Argent, Stephen P.; Bradshaw, Tracey D.; Amabilino, David B.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 12
• Pages of publication: 1613 - 1616
• a: 9.2788 ± 0.0008 Å
• b: 9.8717 ± 0.0007 Å
• c: 19.406 ± 0.002 Å
• α: 94.465 ± 0.007°
• β: 99.481 ± 0.008°
• γ: 97.531 ± 0.006°
• Cell volume: 1729.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1444
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2142
• Weighted residual factors for all reflections included in the refinement: 0.2587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No