Information card for entry 7009739

Structure parameters

• Formula: C36 H66 Cl6 N8 O27
• Calculated formula: C36 H66 Cl6 N8 O27
• SMILES: C1C[NH2+]Cc2cc(ccc2)C[NH2+]CCN2CC[NH2+]Cc3cccc(C[NH2+]CCN1CC[NH2+]Cc1cccc(c1)C[NH2+]CC2)c3.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
• Title of publication: Protonated azacryptate hosts for nitrate and perchlorate
• Authors of publication: Hynes, Michael J.; Maubert, Beatrice; McKee, Vickie; Town, Raewyn M.; Nelson, Jane
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 16
• Pages of publication: 2853
• a: 17.443 ± 0.002 Å
• b: 17.443 ± 0.002 Å
• c: 17.443 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5307.2 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No