Information card for entry 7012560

Structure parameters

• Formula: C31 H42 Cl2 Cu2 N9 O10 P
• Calculated formula: C31 H42 Cl2 Cu2 N9 O10 P
• SMILES: [Cu]1234[NH]5CC[N]2(CC[NH]1CC5)Cc1n3[n]2[Cu]35([N]6(Cc2c1)CC[NH]3CC[NH]5CC6)[O]=P(O4)(c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Stability and structure of mono- and dinuclear Cu(ii), Ni(ii) and Zn(ii) complexes of pyrazole and triazole bridged bis-macrocyclesElectronic supplementary information (ESI) available: titration curves and species distribution curves. See http://www.rsc.org/suppdata/dt/b2/b212113a/
• Authors of publication: Raidt, Michael; Neuburger, Markus; Kaden, Thomas A.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 7
• Pages of publication: 1292
• a: 9.7727 ± 0.0005 Å
• b: 14.2779 ± 0.0005 Å
• c: 14.573 ± 0.0006 Å
• α: 97.943 ± 0.003°
• β: 107.231 ± 0.004°
• γ: 98.56 ± 0.003°
• Cell volume: 1884.42 ± 0.15 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No