Information card for entry 4109375

Structure parameters

• Formula: C23 H36 Cl2 Hg N2 O10 S2
• Calculated formula: C23 H36 Cl2 Hg N2 O10 S2
• SMILES: [Hg]1234[S](CC[N]4(Cc4c([NH]3Cc3c([OH]2)cccc3)cccc4)CC[S]1CC)CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC
• 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: 11.6923 ± 0.0006 Å
• b: 15.7382 ± 0.0008 Å
• c: 16.8933 ± 0.0009 Å
• α: 90°
• β: 106.055 ± 0.001°
• γ: 90°
• Cell volume: 2987.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0255
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No