Information card for entry 4109376

Structure parameters

• Formula: C26 H28 Cl2 Hg N6 O8
• Calculated formula: C26 H28 Cl2 Hg N6 O8
• SMILES: [Hg]12345[N](Cc6[n]2cccc6)(Cc2[n]3cccc2)CC[N]1(Cc1[n]4cccc1)Cc1[n]5cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Turn-On and Ratiometric Mercury Sensing in Water with a Red-Emitting Probe
• Authors of publication: Elizabeth M. Nolan; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 5910 - 5918
• a: 9.554 ± 0.004 Å
• b: 21.121 ± 0.008 Å
• c: 14.52 ± 0.006 Å
• α: 90°
• β: 103.265 ± 0.007°
• γ: 90°
• Cell volume: 2852 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No