Information card for entry 1515148

Structure parameters

• Formula: C49.9 H48.6 Cl0.2 N O3.9 S
• Calculated formula: C49.9 H43 Cl0.2 N O3.9 S
• Title of publication: An AIE-active hemicyanine fluorogen with stimuli-responsive red/blue emission: extending the pH sensing range by “switch + knob” effect
• Authors of publication: Chen, Sijie; Liu, Jianzhao; Liu, Yang; Su, Huimin; Hong, Yuning; Jim, Cathy K. W.; Kwok, Ryan T. K.; Zhao, Na; Qin, Wei; Lam, Jacky W. Y.; Wong, Kam Sing; Tang, Ben Zhong
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 1804
• a: 20.1837 ± 0.0012 Å
• b: 9.1091 ± 0.0005 Å
• c: 23.0754 ± 0.0013 Å
• α: 90°
• β: 110.794 ± 0.007°
• γ: 90°
• Cell volume: 3966.2 ± 0.4 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1464
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No