Information card for entry 7003243

Structure parameters

• Formula: C27 H24 Cl2 Hg N4 O3
• Calculated formula: C27 H24 Cl2 Hg N4 O3
• SMILES: Cl[Hg](Cl)[N](CCOc1ccc(cc1)C#N)(CCOc1ccc(cc1)C#N)CCOc1ccc(cc1)C#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: 8.338 ± 0.005 Å
• b: 8.372 ± 0.005 Å
• c: 20.101 ± 0.005 Å
• α: 92.608 ± 0.005°
• β: 92.608 ± 0.005°
• γ: 106.888 ± 0.005°
• Cell volume: 1338.7 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No