Information card for entry 1573073

Structure parameters

• Formula: C43 H55 Br N O P
• Calculated formula: C43 H55 Br N O P
• SMILES: [Br-].c1(ccc(cc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.CO
• Title of publication: Insights into the photoinduced anion translocation of donor-π-acceptor⁺ (ion)^- molecules.
• Authors of publication: Qu, Hao-Ting; Partanen, Iida; Chang, Kai-Hsin; Lin, Yan-Ding; Koshevoy, Igor O.; Belyaev, Andrey; Chou, Pi-Tai
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 47
• Pages of publication: 20045 - 20055
• a: 43.754 ± 0.011 Å
• b: 9.85 ± 0.003 Å
• c: 17.372 ± 0.005 Å
• α: 90°
• β: 95.708 ± 0.016°
• γ: 90°
• Cell volume: 7450 ± 4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No