Information card for entry 7027099

Structure parameters

• Formula: C18 H30 Cl2 Hg N8 O8
• Calculated formula: C18 H30 Cl2 Hg N8 O8
• SMILES: C1C[N]2=CC=[N]3CCN4CC[N]5[Hg]6723[N](CCN1CC[N]6=CC=[N]7CC4)=CC=5.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Kinetically inert cryptate systems: solid state and solution NMR studies †
• Authors of publication: Apperley, David C.; Clegg, William; Coles, Simon; Coyle, Joanne L.; Martin, Noreen; Maubert, Beatrice; McKee, Vickie; Nelson, Jane
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 2
• Pages of publication: 229
• a: 8.9482 ± 0.0001 Å
• b: 8.9482 ± 0.0001 Å
• c: 18.3758 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1274.23 ± 0.02 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.6879 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No