Information card for entry 7001824

Structure parameters

• Formula: C23 H52 Cl3 Cu2 N9 O13
• Calculated formula: C23 H52 Cl3 Cu2 N9 O13
• SMILES: [Cu]1234[N]56CC[NH]1CCC[NH]1[Cu]78([N](CC1)(CC[NH]7CCC[NH]2CC5)CC[NH]8CCC[NH]3CC6)[OH]4.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: A novel trisprotonated β-dialdiminate cryptand
• Authors of publication: Chin, Aileen; Edgar, Mark; Harding, Charles J; McKee, Vickie; Nelson, Jane
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 32
• Pages of publication: 6315 - 6326
• a: 12.1968 ± 0.0006 Å
• b: 8.8464 ± 0.0005 Å
• c: 16.3784 ± 0.0009 Å
• α: 90°
• β: 91.779 ± 0.001°
• γ: 90°
• Cell volume: 1766.34 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.688 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No