Information card for entry 4020388

Structure parameters

• Common name: E,E-2,3,4,5-Tetrabromo-1,4-Bis- [2-(N-methyl-pyridininium)-vinyl]-benzene methylsulfate
• Formula: C24 H24 Br4 N2 O8 S2
• Calculated formula: C24 H24 Br4 N2 O8 S2
• SMILES: c1(c(Br)c(/C=C/c2cc[n+](C)cc2)c(c(c1/C=C/c1cc[n+](C)cc1)Br)Br)Br.COS(=O)(=O)[O-].COS(=O)(=O)[O-]
• Title of publication: Synthesis and Characterization of Water-Soluble Phenylene-Vinylene-Based Singlet Oxygen Sensitizers for Two-Photon Excitation
• Authors of publication: Christian B. Nielsen; Mette Johnsen; Jacob Arnbjerg; Michael Pittelkow; Sean P. McIlroy; Peter R. Ogilby; Mikkel Jørgensen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 7065 - 7079
• a: 14.914 ± 0.0013 Å
• b: 8.475 ± 0.0011 Å
• c: 11.915 ± 0.0006 Å
• α: 90 ± 0.005°
• β: 102.592 ± 0.006°
• γ: 90 ± 0.01°
• Cell volume: 1469.8 ± 0.2 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No