Information card for entry 7027082

Structure parameters

• Formula: C30 H76 Cl6 Cu3 N18 O29
• Calculated formula: C30 H66 Cl6 Cu3 N18 O29
• SMILES: [Cu]123([NH]4CC[NH]1CCC[NH]2CC[NH]3CN(C4)c1nc(N2C[NH]3[Cu]45([NH](CC[NH]4CCC[NH]5CC3)C2)(OCl(=O)(=O)=O)[OH2])nc(N2C[NH]3[Cu]45([NH](CC[NH]4CCC[NH]5CC3)C2)(OCl(=O)=O)=O)n1)(OCl(=O)(=O)=O)OCl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O
• Title of publication: The metal directed assembly of a trinuclear macrocyclic copper(II) complex
• Authors of publication: Bernhardt, Paul V.; Hayes, Elizabeth J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 21
• Pages of publication: 3539
• a: 8.634 ± 0.003 Å
• b: 22.58 ± 0.004 Å
• c: 15.759 ± 0.005 Å
• α: 90°
• β: 95.78 ± 0.02°
• γ: 90°
• Cell volume: 3056.7 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2191
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections: 0.2189
• Weighted residual factors for significantly intense reflections: 0.1496
• Goodness-of-fit parameter for all reflections: 0.995
• Goodness-of-fit parameter for significantly intense reflections: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No