Information card for entry 4127630

Structure parameters

• Formula: C34 H22 N2 O2
• Calculated formula: C34 H22 N2 O2
• SMILES: O=Cc1ccc(N2c3c4ccccc4c4ccccc4c3N(c3c2cccc3)c2ccc(cc2)C=O)cc1
• Title of publication: Molecular Cursor Caliper: A Fluorescent Sensor for Dicarboxylate Dianions.
• Authors of publication: Chen, Wei; Guo, Chenxing; He, Qing; Chi, Xiaodong; Lynch, Vincent M.; Zhang, Zhiyun; Su, Jianhua; Tian, He; Sessler, Jonathan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 37
• Pages of publication: 14798 - 14806
• a: 9.587 ± 0.002 Å
• b: 15.465 ± 0.003 Å
• c: 17.164 ± 0.004 Å
• α: 90°
• β: 102.394 ± 0.004°
• γ: 90°
• Cell volume: 2485.5 ± 0.9 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.158
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No