Information card for entry 4109272

Structure parameters

• Formula: C46 H48 N8 O6
• Calculated formula: C46 H48 N8 O6
• Title of publication: Pyrophosphate-Selective Fluorescent Chemosensor at Physiological pH: Formation of a Unique Excimer upon Addition of Pyrophosphate
• Authors of publication: Ha Na Lee; Zhaochao Xu; Sook Kyung Kim; K. M. K. Swamy; Youngmee Kim; Sung-Jin Kim; Juyoung Yoon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 3828 - 3829
• a: 12.444 ± 0.011 Å
• b: 7.067 ± 0.006 Å
• c: 23.49 ± 0.02 Å
• α: 90°
• β: 97.447 ± 0.015°
• γ: 90°
• Cell volume: 2048 ± 3 ų
• Cell temperature: 443 ± 2 K
• Ambient diffraction temperature: 443 ± 2 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: 0.0951
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No