Information card for entry 7003241

Structure parameters

• Formula: C27 H24 Cl2 Hg N4 O3
• Calculated formula: C27 H24 Cl2 Hg N4 O3
• SMILES: [Hg](Cl)(Cl)[N](CCOc1ccccc1C#N)(CCOc1c(cccc1)C#N)CCOc1ccccc1C#N
• Title of publication: Binding of HgCl2 by tripodal ligands controlled by AgPF6: receptors for the PF6− anion
• Authors of publication: Singh, Ashutosh S.; Bharadwaj, Parimal K.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 6
• Pages of publication: 738 - 741
• a: 7.828 ± 0.005 Å
• b: 24.454 ± 0.005 Å
• c: 14.274 ± 0.005 Å
• α: 90°
• β: 102.386 ± 0.005°
• γ: 90°
• Cell volume: 2669 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0852
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No