Information card for entry 1550697

Structure parameters

• Formula: C15 H16 I N O
• Calculated formula: C15 H16 I N O
• SMILES: [I-].Oc1c(/C=C/c2cc[n+](cc2)C)cc(cc1)C
• Title of publication: Evaluation of HOCl-generating anticancer agents by an ultrasensitive dual-mode fluorescent probe
• Authors of publication: Shi, Donglei; Chen, Shuqiang; Dong, Biao; Zhang, Yanhui; Sheng, Chunquan; James, Tony D.; Guo, Yuan
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 7.2725 ± 0.0011 Å
• b: 10.5716 ± 0.0017 Å
• c: 10.5761 ± 0.0016 Å
• α: 88.06 ± 0.002°
• β: 74.048 ± 0.002°
• γ: 70.689 ± 0.002°
• Cell volume: 736.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0798
• 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