Information card for entry 1514431

Structure parameters

• Formula: C62 H44 Br4 N8 O7
• Calculated formula: C62 H44 Br4 N8 O7
• SMILES: [Br-].c1ccc(cc1)n1c[n+]2c3c1cc1c(c3)[n+](cn1c1ccccc1)Cc1ccccc1C[n+]1c3cc4n(Cc5c(C2)cccc5)c[n+](c4cc3n(c1)c1ccccc1)c1ccccc1.CO.CO.CO.CO.CO.CO.O.[Br-].[Br-].[Br-]
• Title of publication: Cyclic benzobisimidazolium derivative for the selective fluorescent recognition of HSO4−via a combination of C‒H hydrogen bonds and charge interactions
• Authors of publication: Song, Na Ri; Moon, Jong Hun; Choi, Jiyoung; Jun, Eun Jin; Kim, Youngmee; Kim, Sung-Jin; Lee, Jin Yong; Yoon, Juyoung
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1765
• a: 19.744 ± 0.004 Å
• b: 19.587 ± 0.004 Å
• c: 32.31 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12495 ± 4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1787
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.2549
• Weighted residual factors for all reflections included in the refinement: 0.3053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No