Information card for entry 7152886

Structure parameters

• Formula: C17 H15.5 Br N2.5 O1.5
• Calculated formula: C17 H15.5 Br N2.5 O1.5
• SMILES: [Br-].[Br-].c12nc3c4cc1cccc2C[n+]1cn(CCCCC[n+]2c5ccccc5n(Cc3ccc4)c2)c2ccccc12.O.O.O
• Title of publication: Acridine-based macrocyclic fluorescent sensors: self-assembly behavior characterized by crystal structures and a tunable bathochromic-shift in emission induced by H2PO4(-)via adjusting the ring size and rigidity.
• Authors of publication: Zhang, Dawei; Jiang, Xiaozhi; Yang, Haiqiang; Martinez, Alexandre; Feng, Meiyuan; Dong, Zhiyun; Gao, Guohua
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 3375 - 3381
• a: 14.481 ± 0.003 Å
• b: 13.824 ± 0.003 Å
• c: 16.878 ± 0.003 Å
• α: 90°
• β: 109.685 ± 0.003°
• γ: 90°
• Cell volume: 3181.3 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No