Information card for entry 7152884

Structure parameters

• Formula: C36 H35 F12 N5 O P2
• Calculated formula: C36 H35 F12 N5 O P2
• SMILES: c1ccc2c3c1Cn1c4c(cccc4)[n+](CCCCn4c[n+](Cc5c(c(c2)ccc5)n3)c2ccccc42)c1.C(=O)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 10.958 ± 0.013 Å
• b: 11.539 ± 0.013 Å
• c: 16.667 ± 0.019 Å
• α: 75.826 ± 0.013°
• β: 82.501 ± 0.013°
• γ: 65.07 ± 0.012°
• Cell volume: 1852 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0877
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.2161
• Weighted residual factors for all reflections included in the refinement: 0.2335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No